[(Z)-[1-chloro-2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] N-(hexylamino)carbamate

C29H30ClN3O4S — CID 155358942

IUPAC[(Z)-[1-chloro-2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] N-(hexylamino)carbamate
SMILESCCCCCCNNC(=O)O/N=C(\Cl)C(=O)c1ccc(Sc2ccc(C(=O)c3ccccc3C)cc2)cc1
InChIInChI=1S/C29H30ClN3O4S/c1-3-4-5-8-19-31-32-29(36)37-33-28(30)27(35)22-13-17-24(18-14-22)38-23-15-11-21(12-16-23)26(34)25-10-7-6-9-20(25)2/h6-7,9-18,31H,3-5,8,19H2,1-2H3,(H,32,36)/b33-28-
InChIKeyRFTNWXGYFUDBBH-MDVFONAFSA-N
MW552.10 g/mol
LogP6.92
Rot. Bonds13

About [(Z)-[1-chloro-2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] N-(hexylamino)carbamate

[(Z)-[1-chloro-2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] N-(hexylamino)carbamate (PubChem CID 155358942) has the molecular formula C29H30ClN3O4S and a molecular weight of 552.10 g/mol. Its IUPAC name is [(Z)-[1-chloro-2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] N-(hexylamino)carbamate.

Molecular Properties

Compound Name[(Z)-[1-chloro-2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] N-(hexylamino)carbamate
PubChem CID155358942
Molecular FormulaC29H30ClN3O4S
Molecular Weight552.10 g/mol
Exact Mass551.16
IUPAC Name[(Z)-[1-chloro-2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] N-(hexylamino)carbamate
SMILESCCCCCCNNC(=O)O/N=C(\Cl)C(=O)c1ccc(Sc2ccc(C(=O)c3ccccc3C)cc2)cc1
InChIInChI=1S/C29H30ClN3O4S/c1-3-4-5-8-19-31-32-29(36)37-33-28(30)27(35)22-13-17-24(18-14-22)38-23-15-11-21(12-16-23)26(34)25-10-7-6-9-20(25)2/h6-7,9-18,31H,3-5,8,19H2,1-2H3,(H,32,36)/b33-28-
InChIKeyRFTNWXGYFUDBBH-MDVFONAFSA-N
XLogP6.92
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.10
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze [(Z)-[1-chloro-2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] N-(hexylamino)carbamate with MolForge

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Related Compounds

[[2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate
CID 174977486
N-hexyl-2-methylbenzamide
CID 3017102
(2Z)-2-phenylmethoxyimino-1-(4-phenylsulfanylphenyl)octan-1-one
CID 172847601
[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)heptan-2-ylidene]amino] benzoate
CID 59248448
[(E)-[3-cyclopropyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] octanoate
CID 118902049
(2Z)-2-hydroxyimino-2-(2-methylphenyl)-1-[4-[4-(naphthalene-2-carbonyl)phenyl]sulfanylphenyl]ethanone
CID 118360147
[(Z)-[1-(2-methylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate
CID 118360112
[(Z)-[1-[4-[4-(naphthalene-2-carbonyl)phenyl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate
CID 118360141
[(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] methanesulfonate
CID 123741908
[(E)-[4-cyclohexyl-1-[4-[4-(furan-2-carbonyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate;[(E)-[4-cyclohexyl-1-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate;[(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] methyl carbonate;2-O-[(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] 1-O-methyl oxalate;[(E)-[3-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] acetate;[(E)-[3-cyclopropyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] octanoate
CID 172984573
(2-methyl-4-phenylsulfanylphenyl)-phenylmethanone
CID 141421522
(2-methylphenyl)-(4-methylphenyl)methanone
CID 6613295

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-chloro-2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] N-(hexylamino)carbamate?
The IUPAC name of [(Z)-[1-chloro-2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] N-(hexylamino)carbamate (CID 155358942) is [(Z)-[1-chloro-2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] N-(hexylamino)carbamate.
What is the SMILES notation for [(Z)-[1-chloro-2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] N-(hexylamino)carbamate?
The canonical SMILES for [(Z)-[1-chloro-2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] N-(hexylamino)carbamate is CCCCCCNNC(=O)O/N=C(\Cl)C(=O)c1ccc(Sc2ccc(C(=O)c3ccccc3C)cc2)cc1.
What is the InChIKey of [(Z)-[1-chloro-2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] N-(hexylamino)carbamate?
The InChIKey is RFTNWXGYFUDBBH-MDVFONAFSA-N. The full InChI is InChI=1S/C29H30ClN3O4S/c1-3-4-5-8-19-31-32-29(36)37-33-28(30)27(35)22-13-17-24(18-14-22)38-23-15-11-21(12-16-23)26(34)25-10-7-6-9-20(25)2/h6-7,9-18,31H,3-5,8,19H2,1-2H3,(H,32,36)/b33-28-.
What are the key properties of [(Z)-[1-chloro-2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] N-(hexylamino)carbamate?
[(Z)-[1-chloro-2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] N-(hexylamino)carbamate has a molecular weight of 552.10 g/mol, XLogP of 6.92, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-chloro-2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] N-(hexylamino)carbamate is sourced from PubChem (CID 155358942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).