[[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate

C39H31ClN2O4S — CID 76562832

IUPAC[[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate
SMILESCCn1c2ccc(C(=O)C(CCSc3ccc(Cl)cc3)=NOC(=O)c3ccccc3)cc2c2cc(C(=O)c3ccccc3C)ccc21
InChIInChI=1S/C39H31ClN2O4S/c1-3-42-35-19-13-27(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/h4-20,23-24H,3,21-22H2,1-2H3
InChIKeyYSKDZOCEKPXEIB-UHFFFAOYSA-N
MW659.21 g/mol
LogP9.59
Rot. Bonds11

About [[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate

[[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate (PubChem CID 76562832) has the molecular formula C39H31ClN2O4S and a molecular weight of 659.21 g/mol. Its IUPAC name is [[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate.

Molecular Properties

Compound Name[[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate
PubChem CID76562832
Molecular FormulaC39H31ClN2O4S
Molecular Weight659.21 g/mol
Exact Mass658.17
IUPAC Name[[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate
SMILESCCn1c2ccc(C(=O)C(CCSc3ccc(Cl)cc3)=NOC(=O)c3ccccc3)cc2c2cc(C(=O)c3ccccc3C)ccc21
InChIInChI=1S/C39H31ClN2O4S/c1-3-42-35-19-13-27(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/h4-20,23-24H,3,21-22H2,1-2H3
InChIKeyYSKDZOCEKPXEIB-UHFFFAOYSA-N
XLogP9.59
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.21
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

4-[[2-[5-chloro-1-(diphenylmethyl)-2-methyl-1H-indol-3-yl]ethyl]thio]benzoic acid
CID 11562559
[(E)-[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] trifluoromethanesulfinate
CID 57549501
[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] 2,2,2-trifluoroacetate
CID 57549512
[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate
CID 57549571
[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] trifluoromethanesulfinate
CID 57549601
[(E)-[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2,2-trifluoroacetate
CID 57549606
[(E)-[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate
CID 57549612
[[4-(4-Chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate
CID 76562822
[[1-(6-Benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] trifluoromethanesulfinate
CID 76562830
[[4-(4-Chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] 2,2,2-trifluoroacetate
CID 76562841
[[4-(4-Chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate
CID 76562897
[[4-(4-Chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] trifluoromethanesulfinate
CID 76562925

Frequently Asked Questions

What is the IUPAC name of [[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate?
The IUPAC name of [[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate (CID 76562832) is [[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate.
What is the SMILES notation for [[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate?
The canonical SMILES for [[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate is CCn1c2ccc(C(=O)C(CCSc3ccc(Cl)cc3)=NOC(=O)c3ccccc3)cc2c2cc(C(=O)c3ccccc3C)ccc21.
What is the InChIKey of [[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate?
The InChIKey is YSKDZOCEKPXEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31ClN2O4S/c1-3-42-35-19-13-27(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/h4-20,23-24H,3,21-22H2,1-2H3.
What are the key properties of [[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate?
[[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate has a molecular weight of 659.21 g/mol, XLogP of 9.59, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate is sourced from PubChem (CID 76562832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).