[(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2-dimethylpropanoate;[(E)-[4-(4-bromophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(Z)-[3-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate;[(E)-[4-(2,6-dimethylphenyl)sulfanyl-1-[9-ethyl-6-(2-methylcyclohexa-1,5-diene-1-carbonyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate

C137H122BrCl2N7O16S5 — CID 172934929

About [(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2-dimethylpropanoate;[(E)-[4-(4-bromophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(Z)-[3-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate;[(E)-[4-(2,6-dimethylphenyl)sulfanyl-1-[9-ethyl-6-(2-methylcyclohexa-1,5-diene-1-carbonyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate

[(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2-dimethylpropanoate;[(E)-[4-(4-bromophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(Z)-[3-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate;[(E)-[4-(2,6-dimethylphenyl)sulfanyl-1-[9-ethyl-6-(2-methylcyclohexa-1,5-diene-1-carbonyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate (PubChem CID 172934929) has the molecular formula C137H122BrCl2N7O16S5 and a molecular weight of 2433.66 g/mol. Its IUPAC name is [(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2-dimethylpropanoate;[(E)-[4-(4-bromophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(Z)-[3-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate;[(E)-[4-(2,6-dimethylphenyl)sulfanyl-1-[9-ethyl-6-(2-methylcyclohexa-1,5-diene-1-carbonyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate.

Molecular Properties

• Compound Name: [(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2-dimethylpropanoate;[(E)-[4-(4-bromophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(Z)-[3-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate;[(E)-[4-(2,6-dimethylphenyl)sulfanyl-1-[9-ethyl-6-(2-methylcyclohexa-1,5-diene-1-carbonyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate
• PubChem CID: 172934929
• Molecular Formula: C137H122BrCl2N7O16S5
• Molecular Weight: 2433.66 g/mol
• Exact Mass: 2429.61
• IUPAC Name: [(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2-dimethylpropanoate;[(E)-[4-(4-bromophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(Z)-[3-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate;[(E)-[4-(2,6-dimethylphenyl)sulfanyl-1-[9-ethyl-6-(2-methylcyclohexa-1,5-diene-1-carbonyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate
• SMILES: CC(C)(C)C(=O)O/N=C(\CCSc1ccc(Cl)cc1)C(=O)c1ccc(Sc2ccc(C(=O)c3ccccc3)cc2)cc1.CCn1c2ccc(C(=O)/C(CCSc3ccc(Br)cc3)=N/OC(C)=O)cc2c2cc(C(=O)c3ccccc3C)ccc21.CCn1c2ccc(C(=O)/C(CSc3ccc(Cl)cc3)=N/OC(C)=O)cc2c2cc(C(=O)c3ccccc3C)ccc21.CCn1c2ccc(C(=O)C3=C(C)CCC=C3)cc2c2cc(C(=O)/C(CCSc3c(C)cccc3C)=N/OC(C)=O)ccc21
• InChI: InChI=1S/C36H36N2O4S.C34H29BrN2O4S.C34H30ClNO4S2.C33H27ClN2O4S/c1-6-38-32-16-14-26(34(40)28-13-8-7-10-22(28)2)20-29(32)30-21-27(15-17-33(30)38)35(41)31(37-42-25(5)39)18-19-43-36-23(3)11-9-12-24(36)4;1-4-37-31-15-9-23(33(39)27-8-6-5-7-21(27)2)19-28(31)29-20-24(10-16-32(29)37)34(40)30(36-41-22(3)38)17-18-42-26-13-11-25(35)12-14-26;1-34(2,3)33(39)40-36-30(21-22-41-27-19-13-26(35)14-20-27)32(38)25-11-17-29(18-12-25)42-28-15-9-24(10-16-28)31(37)23-7-5-4-6-8-23;1-4-36-30-15-9-22(32(38)26-8-6-5-7-20(26)2)17-27(30)28-18-23(10-16-31(28)36)33(39)29(35-40-21(3)37)19-41-25-13-11-24(34)12-14-25/h8-9,11-17,20-21H,6-7,10,18-19H2,1-5H3;5-16,19-20H,4,17-18H2,1-3H3;4-20H,21-22H2,1-3H3;5-18H,4,19H2,1-3H3/b37-31+;2*36-30+;35-29+
• InChIKey: GNZYIMFDWARZOK-LTYQOSMCSA-N
• XLogP: 33.90
• TPSA: 305.99 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 40
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2433.66
LogP ≤ 5	33.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', '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)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2-dimethylpropanoate;[(E)-[4-(4-bromophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(Z)-[3-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate;[(E)-[4-(2,6-dimethylphenyl)sulfanyl-1-[9-ethyl-6-(2-methylcyclohexa-1,5-diene-1-carbonyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate?

The IUPAC name of [(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2-dimethylpropanoate;[(E)-[4-(4-bromophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(Z)-[3-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate;[(E)-[4-(2,6-dimethylphenyl)sulfanyl-1-[9-ethyl-6-(2-methylcyclohexa-1,5-diene-1-carbonyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate (CID 172934929) is [(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2-dimethylpropanoate;[(E)-[4-(4-bromophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(Z)-[3-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate;[(E)-[4-(2,6-dimethylphenyl)sulfanyl-1-[9-ethyl-6-(2-methylcyclohexa-1,5-diene-1-carbonyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate.

What is the SMILES notation for [(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2-dimethylpropanoate;[(E)-[4-(4-bromophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(Z)-[3-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate;[(E)-[4-(2,6-dimethylphenyl)sulfanyl-1-[9-ethyl-6-(2-methylcyclohexa-1,5-diene-1-carbonyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate?

The canonical SMILES for [(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2-dimethylpropanoate;[(E)-[4-(4-bromophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(Z)-[3-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate;[(E)-[4-(2,6-dimethylphenyl)sulfanyl-1-[9-ethyl-6-(2-methylcyclohexa-1,5-diene-1-carbonyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate is CC(C)(C)C(=O)O/N=C(\CCSc1ccc(Cl)cc1)C(=O)c1ccc(Sc2ccc(C(=O)c3ccccc3)cc2)cc1.CCn1c2ccc(C(=O)/C(CCSc3ccc(Br)cc3)=N/OC(C)=O)cc2c2cc(C(=O)c3ccccc3C)ccc21.CCn1c2ccc(C(=O)/C(CSc3ccc(Cl)cc3)=N/OC(C)=O)cc2c2cc(C(=O)c3ccccc3C)ccc21.CCn1c2ccc(C(=O)C3=C(C)CCC=C3)cc2c2cc(C(=O)/C(CCSc3c(C)cccc3C)=N/OC(C)=O)ccc21.

What is the InChIKey of [(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2-dimethylpropanoate;[(E)-[4-(4-bromophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(Z)-[3-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate;[(E)-[4-(2,6-dimethylphenyl)sulfanyl-1-[9-ethyl-6-(2-methylcyclohexa-1,5-diene-1-carbonyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate?

The InChIKey is GNZYIMFDWARZOK-LTYQOSMCSA-N. The full InChI is InChI=1S/C36H36N2O4S.C34H29BrN2O4S.C34H30ClNO4S2.C33H27ClN2O4S/c1-6-38-32-16-14-26(34(40)28-13-8-7-10-22(28)2)20-29(32)30-21-27(15-17-33(30)38)35(41)31(37-42-25(5)39)18-19-43-36-23(3)11-9-12-24(36)4;1-4-37-31-15-9-23(33(39)27-8-6-5-7-21(27)2)19-28(31)29-20-24(10-16-32(29)37)34(40)30(36-41-22(3)38)17-18-42-26-13-11-25(35)12-14-26;1-34(2,3)33(39)40-36-30(21-22-41-27-19-13-26(35)14-20-27)32(38)25-11-17-29(18-12-25)42-28-15-9-24(10-16-28)31(37)23-7-5-4-6-8-23;1-4-36-30-15-9-22(32(38)26-8-6-5-7-20(26)2)17-27(30)28-18-23(10-16-31(28)36)33(39)29(35-40-21(3)37)19-41-25-13-11-24(34)12-14-25/h8-9,11-17,20-21H,6-7,10,18-19H2,1-5H3;5-16,19-20H,4,17-18H2,1-3H3;4-20H,21-22H2,1-3H3;5-18H,4,19H2,1-3H3/b37-31+;2*36-30+;35-29+.

What are the key properties of [(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2-dimethylpropanoate;[(E)-[4-(4-bromophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(Z)-[3-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate;[(E)-[4-(2,6-dimethylphenyl)sulfanyl-1-[9-ethyl-6-(2-methylcyclohexa-1,5-diene-1-carbonyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate?

[(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2-dimethylpropanoate;[(E)-[4-(4-bromophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(Z)-[3-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate;[(E)-[4-(2,6-dimethylphenyl)sulfanyl-1-[9-ethyl-6-(2-methylcyclohexa-1,5-diene-1-carbonyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate has a molecular weight of 2433.66 g/mol, XLogP of 33.90, 40 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2-dimethylpropanoate;[(E)-[4-(4-bromophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(Z)-[3-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate;[(E)-[4-(2,6-dimethylphenyl)sulfanyl-1-[9-ethyl-6-(2-methylcyclohexa-1,5-diene-1-carbonyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate is sourced from PubChem (CID 172934929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).