[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-(2-ethoxyethyl)-6-(thiophene-2-carbonyl)carbazol-3-yl]butylidene]amino] acetate;[(Z)-[[9-(2-ethoxyethyl)-6-(thiophene-2-carbonyl)carbazol-3-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate

C66H59ClF4N4O9S3 — CID 172932575

IUPAC[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-(2-ethoxyethyl)-6-(thiophene-2-carbonyl)carbazol-3-yl]butylidene]amino] acetate;[(Z)-[[9-(2-ethoxyethyl)-6-(thiophene-2-carbonyl)carbazol-3-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
SMILESCCOCCn1c2ccc(C(=O)c3cccs3)cc2c2cc(/C(=N/OC(C)=O)c3ccccc3OCC(F)(F)C(F)F)ccc21.CCOCCn1c2ccc(C(=O)c3cccs3)cc2c2cc(/C(CCCSc3ccc(Cl)cc3)=N/OC(C)=O)ccc21
InChIInChI=1S/C33H31ClN2O4S2.C33H28F4N2O5S/c1-3-39-17-16-36-30-14-8-23(29(35-40-22(2)37)6-4-18-41-26-12-10-25(34)11-13-26)20-27(30)28-21-24(9-15-31(28)36)33(38)32-7-5-19-42-32;1-3-42-15-14-39-26-12-10-21(17-24(26)25-18-22(11-13-27(25)39)31(41)29-9-6-16-45-29)30(38-44-20(2)40)23-7-4-5-8-28(23)43-19-33(36,37)32(34)35/h5,7-15,19-21H,3-4,6,16-18H2,1-2H3;4-13,16-18,32H,3,14-15,19H2,1-2H3/b35-29+;38-30-
InChIKeyYJDOWFPCGRGEGZ-BHPHPTOFSA-N
MW1259.86 g/mol
LogP16.33
Rot. Bonds26

About [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-(2-ethoxyethyl)-6-(thiophene-2-carbonyl)carbazol-3-yl]butylidene]amino] acetate;[(Z)-[[9-(2-ethoxyethyl)-6-(thiophene-2-carbonyl)carbazol-3-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate

[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-(2-ethoxyethyl)-6-(thiophene-2-carbonyl)carbazol-3-yl]butylidene]amino] acetate;[(Z)-[[9-(2-ethoxyethyl)-6-(thiophene-2-carbonyl)carbazol-3-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate (PubChem CID 172932575) has the molecular formula C66H59ClF4N4O9S3 and a molecular weight of 1259.86 g/mol. Its IUPAC name is [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-(2-ethoxyethyl)-6-(thiophene-2-carbonyl)carbazol-3-yl]butylidene]amino] acetate;[(Z)-[[9-(2-ethoxyethyl)-6-(thiophene-2-carbonyl)carbazol-3-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-(2-ethoxyethyl)-6-(thiophene-2-carbonyl)carbazol-3-yl]butylidene]amino] acetate;[(Z)-[[9-(2-ethoxyethyl)-6-(thiophene-2-carbonyl)carbazol-3-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
PubChem CID172932575
Molecular FormulaC66H59ClF4N4O9S3
Molecular Weight1259.86 g/mol
Exact Mass1258.31
IUPAC Name[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-(2-ethoxyethyl)-6-(thiophene-2-carbonyl)carbazol-3-yl]butylidene]amino] acetate;[(Z)-[[9-(2-ethoxyethyl)-6-(thiophene-2-carbonyl)carbazol-3-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
SMILESCCOCCn1c2ccc(C(=O)c3cccs3)cc2c2cc(/C(=N/OC(C)=O)c3ccccc3OCC(F)(F)C(F)F)ccc21.CCOCCn1c2ccc(C(=O)c3cccs3)cc2c2cc(/C(CCCSc3ccc(Cl)cc3)=N/OC(C)=O)ccc21
InChIInChI=1S/C33H31ClN2O4S2.C33H28F4N2O5S/c1-3-39-17-16-36-30-14-8-23(29(35-40-22(2)37)6-4-18-41-26-12-10-25(34)11-13-26)20-27(30)28-21-24(9-15-31(28)36)33(38)32-7-5-19-42-32;1-3-42-15-14-39-26-12-10-21(17-24(26)25-18-22(11-13-27(25)39)31(41)29-9-6-16-45-29)30(38-44-20(2)40)23-7-4-5-8-28(23)43-19-33(36,37)32(34)35/h5,7-15,19-21H,3-4,6,16-18H2,1-2H3;4-13,16-18,32H,3,14-15,19H2,1-2H3/b35-29+;38-30-
InChIKeyYJDOWFPCGRGEGZ-BHPHPTOFSA-N
XLogP16.33
TPSA149.01 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001259.86
LogP ≤ 516.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-(2-ethoxyethyl)-6-(thiophene-2-carbonyl)carbazol-3-yl]butylidene]amino] acetate;[(Z)-[[9-(2-ethoxyethyl)-6-(thiophene-2-carbonyl)carbazol-3-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate with MolForge

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Related Compounds

[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate
CID 87281148
[(E)-[[9-ethyl-6-[2-fluoro-4-(thiophen-2-ylmethoxy)benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate
CID 89322408
[(E)-[[11-(2-ethylhexyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate
CID 89707525
[(E)-[[11-(2-ethylhexyl)-5-(thiophene-2-carbonyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
CID 89707531
[[[11-(2-Ethylhexyl)-5-[(2-methylphenyl)methyl]benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate
CID 123229889
[[[11-(2-Ethylhexyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate
CID 123806523
[[[11-(2-Ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate
CID 123985412
[[[11-(2-Ethylhexyl)-5-(thiophene-2-carbonyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
CID 124001669
[(Z)-[[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
CID 124167910
[(Z)-[[9-(2-ethoxyethyl)-6-(thiophene-2-carbonyl)carbazol-3-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
CID 124168202
[11-(Cyclohexylmethyl)-8-[[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]benzo[a]carbazol-5-yl]-(2,4,6-trimethylphenyl)methanone;(methylideneamino) thiophene-2-carboxylate
CID 144357869
[(E)-[[11-[2-(chlorosulfanylmethyl)heptyl]-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3-trifluorobutoxy)phenyl]methylidene]amino] thiophene-2-carboxylate
CID 145152140

Frequently Asked Questions

What is the IUPAC name of [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-(2-ethoxyethyl)-6-(thiophene-2-carbonyl)carbazol-3-yl]butylidene]amino] acetate;[(Z)-[[9-(2-ethoxyethyl)-6-(thiophene-2-carbonyl)carbazol-3-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
The IUPAC name of [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-(2-ethoxyethyl)-6-(thiophene-2-carbonyl)carbazol-3-yl]butylidene]amino] acetate;[(Z)-[[9-(2-ethoxyethyl)-6-(thiophene-2-carbonyl)carbazol-3-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate (CID 172932575) is [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-(2-ethoxyethyl)-6-(thiophene-2-carbonyl)carbazol-3-yl]butylidene]amino] acetate;[(Z)-[[9-(2-ethoxyethyl)-6-(thiophene-2-carbonyl)carbazol-3-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate.
What is the SMILES notation for [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-(2-ethoxyethyl)-6-(thiophene-2-carbonyl)carbazol-3-yl]butylidene]amino] acetate;[(Z)-[[9-(2-ethoxyethyl)-6-(thiophene-2-carbonyl)carbazol-3-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
The canonical SMILES for [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-(2-ethoxyethyl)-6-(thiophene-2-carbonyl)carbazol-3-yl]butylidene]amino] acetate;[(Z)-[[9-(2-ethoxyethyl)-6-(thiophene-2-carbonyl)carbazol-3-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate is CCOCCn1c2ccc(C(=O)c3cccs3)cc2c2cc(/C(=N/OC(C)=O)c3ccccc3OCC(F)(F)C(F)F)ccc21.CCOCCn1c2ccc(C(=O)c3cccs3)cc2c2cc(/C(CCCSc3ccc(Cl)cc3)=N/OC(C)=O)ccc21.
What is the InChIKey of [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-(2-ethoxyethyl)-6-(thiophene-2-carbonyl)carbazol-3-yl]butylidene]amino] acetate;[(Z)-[[9-(2-ethoxyethyl)-6-(thiophene-2-carbonyl)carbazol-3-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
The InChIKey is YJDOWFPCGRGEGZ-BHPHPTOFSA-N. The full InChI is InChI=1S/C33H31ClN2O4S2.C33H28F4N2O5S/c1-3-39-17-16-36-30-14-8-23(29(35-40-22(2)37)6-4-18-41-26-12-10-25(34)11-13-26)20-27(30)28-21-24(9-15-31(28)36)33(38)32-7-5-19-42-32;1-3-42-15-14-39-26-12-10-21(17-24(26)25-18-22(11-13-27(25)39)31(41)29-9-6-16-45-29)30(38-44-20(2)40)23-7-4-5-8-28(23)43-19-33(36,37)32(34)35/h5,7-15,19-21H,3-4,6,16-18H2,1-2H3;4-13,16-18,32H,3,14-15,19H2,1-2H3/b35-29+;38-30-.
What are the key properties of [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-(2-ethoxyethyl)-6-(thiophene-2-carbonyl)carbazol-3-yl]butylidene]amino] acetate;[(Z)-[[9-(2-ethoxyethyl)-6-(thiophene-2-carbonyl)carbazol-3-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-(2-ethoxyethyl)-6-(thiophene-2-carbonyl)carbazol-3-yl]butylidene]amino] acetate;[(Z)-[[9-(2-ethoxyethyl)-6-(thiophene-2-carbonyl)carbazol-3-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate has a molecular weight of 1259.86 g/mol, XLogP of 16.33, 26 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-(2-ethoxyethyl)-6-(thiophene-2-carbonyl)carbazol-3-yl]butylidene]amino] acetate;[(Z)-[[9-(2-ethoxyethyl)-6-(thiophene-2-carbonyl)carbazol-3-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate is sourced from PubChem (CID 172932575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).