[(E)-[4-(4-bromophenyl)sulfanyl-1-[9-ethyl-6-(4-phenylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] N,N-diethylcarbamate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] hexanoate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] propanoate

C188H166BrCl4N11O20S5 — CID 172950110

About [(E)-[4-(4-bromophenyl)sulfanyl-1-[9-ethyl-6-(4-phenylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] N,N-diethylcarbamate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] hexanoate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] propanoate

[(E)-[4-(4-bromophenyl)sulfanyl-1-[9-ethyl-6-(4-phenylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] N,N-diethylcarbamate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] hexanoate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] propanoate (PubChem CID 172950110) has the molecular formula C188H166BrCl4N11O20S5 and a molecular weight of 3281.50 g/mol. Its IUPAC name is [(E)-[4-(4-bromophenyl)sulfanyl-1-[9-ethyl-6-(4-phenylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] N,N-diethylcarbamate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] hexanoate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] propanoate.

Molecular Properties

• Compound Name: [(E)-[4-(4-bromophenyl)sulfanyl-1-[9-ethyl-6-(4-phenylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] N,N-diethylcarbamate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] hexanoate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] propanoate
• PubChem CID: 172950110
• Molecular Formula: C188H166BrCl4N11O20S5
• Molecular Weight: 3281.50 g/mol
• Exact Mass: 3275.89
• IUPAC Name: [(E)-[4-(4-bromophenyl)sulfanyl-1-[9-ethyl-6-(4-phenylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] N,N-diethylcarbamate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] hexanoate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] propanoate
• SMILES: CCC(=O)O/N=C(\CCSc1ccc(Cl)cc1)C(=O)c1ccc2c(c1)c1cc(C(=O)c3ccccc3C)ccc1n2CC.CCCCCC(=O)O/N=C(\CCSc1ccc(Cl)cc1)C(=O)c1ccc2c(c1)c1cc(C(=O)c3ccccc3C)ccc1n2CC.CCN(CC)C(=O)O/N=C(\CCSc1ccc(Cl)cc1)C(=O)c1ccc2c(c1)c1cc(C(=O)c3ccccc3C)ccc1n2CC.CCn1c2ccc(C(=O)/C(CCSc3ccc(Br)cc3)=N/OC(C)=O)cc2c2cc(C(=O)c3ccc(-c4ccccc4)cc3)ccc21.CCn1c2ccc(C(=O)/C(CCSc3ccc(Cl)cc3)=N/OC(=O)c3ccccc3)cc2c2cc(C(=O)c3ccccc3C)ccc21
• InChI: InChI=1S/C39H31BrN2O4S.C39H31ClN2O4S.C38H37ClN2O4S.C37H36ClN3O4S.C35H31ClN2O4S/c1-3-42-36-19-13-29(38(44)28-11-9-27(10-12-28)26-7-5-4-6-8-26)23-33(36)34-24-30(14-20-37(34)42)39(45)35(41-46-25(2)43)21-22-47-32-17-15-31(40)16-18-32;1-3-42-35-19-13-27(37(43)31-12-8-7-9-25(31)2)23-32(35)33-24-28(14-20-36(33)42)38(44)34(21-22-47-30-17-15-29(40)16-18-30)41-46-39(45)26-10-5-4-6-11-26;1-4-6-7-12-36(42)45-40-33(21-22-46-29-17-15-28(39)16-18-29)38(44)27-14-20-35-32(24-27)31-23-26(13-19-34(31)41(35)5-2)37(43)30-11-9-8-10-25(30)3;1-5-40(6-2)37(44)45-39-32(20-21-46-28-16-14-27(38)15-17-28)36(43)26-13-19-34-31(23-26)30-22-25(12-18-33(30)41(34)7-3)35(42)29-11-9-8-10-24(29)4;1-4-33(39)42-37-30(18-19-43-26-14-12-25(36)13-15-26)35(41)24-11-17-32-29(21-24)28-20-23(10-16-31(28)38(32)5-2)34(40)27-9-7-6-8-22(27)3/h2*4-20,23-24H,3,21-22H2,1-2H3;8-11,13-20,23-24H,4-7,12,21-22H2,1-3H3;8-19,22-23H,5-7,20-21H2,1-4H3;6-17,20-21H,4-5,18-19H2,1-3H3/b41-35+;41-34+;40-33+;39-32+;37-30+
• InChIKey: OCYFWWBZOTYQKB-IOIUXDICSA-N
• XLogP: 47.08
• TPSA: 391.89 Ų
• H-Bond Acceptors: 35
• Rotatable Bonds: 59
• Heavy Atoms: 229
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3281.50
LogP ≤ 5	47.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-[4-(4-bromophenyl)sulfanyl-1-[9-ethyl-6-(4-phenylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] N,N-diethylcarbamate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] hexanoate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] propanoate?

The IUPAC name of [(E)-[4-(4-bromophenyl)sulfanyl-1-[9-ethyl-6-(4-phenylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] N,N-diethylcarbamate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] hexanoate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] propanoate (CID 172950110) is [(E)-[4-(4-bromophenyl)sulfanyl-1-[9-ethyl-6-(4-phenylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] N,N-diethylcarbamate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] hexanoate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] propanoate.

What is the SMILES notation for [(E)-[4-(4-bromophenyl)sulfanyl-1-[9-ethyl-6-(4-phenylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] N,N-diethylcarbamate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] hexanoate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] propanoate?

The canonical SMILES for [(E)-[4-(4-bromophenyl)sulfanyl-1-[9-ethyl-6-(4-phenylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] N,N-diethylcarbamate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] hexanoate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] propanoate is CCC(=O)O/N=C(\CCSc1ccc(Cl)cc1)C(=O)c1ccc2c(c1)c1cc(C(=O)c3ccccc3C)ccc1n2CC.CCCCCC(=O)O/N=C(\CCSc1ccc(Cl)cc1)C(=O)c1ccc2c(c1)c1cc(C(=O)c3ccccc3C)ccc1n2CC.CCN(CC)C(=O)O/N=C(\CCSc1ccc(Cl)cc1)C(=O)c1ccc2c(c1)c1cc(C(=O)c3ccccc3C)ccc1n2CC.CCn1c2ccc(C(=O)/C(CCSc3ccc(Br)cc3)=N/OC(C)=O)cc2c2cc(C(=O)c3ccc(-c4ccccc4)cc3)ccc21.CCn1c2ccc(C(=O)/C(CCSc3ccc(Cl)cc3)=N/OC(=O)c3ccccc3)cc2c2cc(C(=O)c3ccccc3C)ccc21.

What is the InChIKey of [(E)-[4-(4-bromophenyl)sulfanyl-1-[9-ethyl-6-(4-phenylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] N,N-diethylcarbamate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] hexanoate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] propanoate?

The InChIKey is OCYFWWBZOTYQKB-IOIUXDICSA-N. The full InChI is InChI=1S/C39H31BrN2O4S.C39H31ClN2O4S.C38H37ClN2O4S.C37H36ClN3O4S.C35H31ClN2O4S/c1-3-42-36-19-13-29(38(44)28-11-9-27(10-12-28)26-7-5-4-6-8-26)23-33(36)34-24-30(14-20-37(34)42)39(45)35(41-46-25(2)43)21-22-47-32-17-15-31(40)16-18-32;1-3-42-35-19-13-27(37(43)31-12-8-7-9-25(31)2)23-32(35)33-24-28(14-20-36(33)42)38(44)34(21-22-47-30-17-15-29(40)16-18-30)41-46-39(45)26-10-5-4-6-11-26;1-4-6-7-12-36(42)45-40-33(21-22-46-29-17-15-28(39)16-18-29)38(44)27-14-20-35-32(24-27)31-23-26(13-19-34(31)41(35)5-2)37(43)30-11-9-8-10-25(30)3;1-5-40(6-2)37(44)45-39-32(20-21-46-28-16-14-27(38)15-17-28)36(43)26-13-19-34-31(23-26)30-22-25(12-18-33(30)41(34)7-3)35(42)29-11-9-8-10-24(29)4;1-4-33(39)42-37-30(18-19-43-26-14-12-25(36)13-15-26)35(41)24-11-17-32-29(21-24)28-20-23(10-16-31(28)38(32)5-2)34(40)27-9-7-6-8-22(27)3/h2*4-20,23-24H,3,21-22H2,1-2H3;8-11,13-20,23-24H,4-7,12,21-22H2,1-3H3;8-19,22-23H,5-7,20-21H2,1-4H3;6-17,20-21H,4-5,18-19H2,1-3H3/b41-35+;41-34+;40-33+;39-32+;37-30+.

What are the key properties of [(E)-[4-(4-bromophenyl)sulfanyl-1-[9-ethyl-6-(4-phenylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] N,N-diethylcarbamate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] hexanoate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] propanoate?

[(E)-[4-(4-bromophenyl)sulfanyl-1-[9-ethyl-6-(4-phenylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] N,N-diethylcarbamate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] hexanoate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] propanoate has a molecular weight of 3281.50 g/mol, XLogP of 47.08, 59 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[4-(4-bromophenyl)sulfanyl-1-[9-ethyl-6-(4-phenylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] N,N-diethylcarbamate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] hexanoate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] propanoate is sourced from PubChem (CID 172950110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).