(3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-methylsulfanylphenyl)-4,6,7,8-tetrahydroquinolin-5-one

C30H27ClN2O2S — CID 135837595

IUPAC(3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-methylsulfanylphenyl)-4,6,7,8-tetrahydroquinolin-5-one
SMILES[H]/N=C1C(=C(/O)c2ccccc2)/C(c2ccc(SC)cc2)C2=C(CCCC2=O)N/1c1ccc(C)c(Cl)c1
InChIInChI=1S/C30H27ClN2O2S/c1-18-11-14-21(17-23(18)31)33-24-9-6-10-25(34)27(24)26(19-12-15-22(36-2)16-13-19)28(30(33)32)29(35)20-7-4-3-5-8-20/h3-5,7-8,11-17,26,32,35H,6,9-10H2,1-2H3/b29-28+,32-30-
InChIKeyJBBHZIOJIBZHGB-JUSAUZGOSA-N
MW515.08 g/mol
LogP7.93
Rot. Bonds4

About (3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-methylsulfanylphenyl)-4,6,7,8-tetrahydroquinolin-5-one

(3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-methylsulfanylphenyl)-4,6,7,8-tetrahydroquinolin-5-one (PubChem CID 135837595) has the molecular formula C30H27ClN2O2S and a molecular weight of 515.08 g/mol. Its IUPAC name is (3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-methylsulfanylphenyl)-4,6,7,8-tetrahydroquinolin-5-one.

Molecular Properties

Compound Name(3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-methylsulfanylphenyl)-4,6,7,8-tetrahydroquinolin-5-one
PubChem CID135837595
Molecular FormulaC30H27ClN2O2S
Molecular Weight515.08 g/mol
Exact Mass514.15
IUPAC Name(3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-methylsulfanylphenyl)-4,6,7,8-tetrahydroquinolin-5-one
SMILES[H]/N=C1C(=C(/O)c2ccccc2)/C(c2ccc(SC)cc2)C2=C(CCCC2=O)N/1c1ccc(C)c(Cl)c1
InChIInChI=1S/C30H27ClN2O2S/c1-18-11-14-21(17-23(18)31)33-24-9-6-10-25(34)27(24)26(19-12-15-22(36-2)16-13-19)28(30(33)32)29(35)20-7-4-3-5-8-20/h3-5,7-8,11-17,26,32,35H,6,9-10H2,1-2H3/b29-28+,32-30-
InChIKeyJBBHZIOJIBZHGB-JUSAUZGOSA-N
XLogP7.93
TPSA64.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.08
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-methylsulfanylphenyl)-4,6,7,8-tetrahydroquinolin-5-one?
The IUPAC name of (3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-methylsulfanylphenyl)-4,6,7,8-tetrahydroquinolin-5-one (CID 135837595) is (3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-methylsulfanylphenyl)-4,6,7,8-tetrahydroquinolin-5-one.
What is the SMILES notation for (3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-methylsulfanylphenyl)-4,6,7,8-tetrahydroquinolin-5-one?
The canonical SMILES for (3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-methylsulfanylphenyl)-4,6,7,8-tetrahydroquinolin-5-one is [H]/N=C1C(=C(/O)c2ccccc2)/C(c2ccc(SC)cc2)C2=C(CCCC2=O)N/1c1ccc(C)c(Cl)c1.
What is the InChIKey of (3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-methylsulfanylphenyl)-4,6,7,8-tetrahydroquinolin-5-one?
The InChIKey is JBBHZIOJIBZHGB-JUSAUZGOSA-N. The full InChI is InChI=1S/C30H27ClN2O2S/c1-18-11-14-21(17-23(18)31)33-24-9-6-10-25(34)27(24)26(19-12-15-22(36-2)16-13-19)28(30(33)32)29(35)20-7-4-3-5-8-20/h3-5,7-8,11-17,26,32,35H,6,9-10H2,1-2H3/b29-28+,32-30-.
What are the key properties of (3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-methylsulfanylphenyl)-4,6,7,8-tetrahydroquinolin-5-one?
(3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-methylsulfanylphenyl)-4,6,7,8-tetrahydroquinolin-5-one has a molecular weight of 515.08 g/mol, XLogP of 7.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-methylsulfanylphenyl)-4,6,7,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 135837595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).