(2Z)-N-(3-butylsulfanylpropyl)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide

C24H27ClN2O2S2 — CID 46250229

IUPAC(2Z)-N-(3-butylsulfanylpropyl)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCCCCSCCCNC(=O)c1ccc2c(c1)N(C)C(=O)/C(=C/c1cccc(Cl)c1)S2
InChIInChI=1S/C24H27ClN2O2S2/c1-3-4-12-30-13-6-11-26-23(28)18-9-10-21-20(16-18)27(2)24(29)22(31-21)15-17-7-5-8-19(25)14-17/h5,7-10,14-16H,3-4,6,11-13H2,1-2H3,(H,26,28)/b22-15-
InChIKeyOJUWABGAWJIKSX-JCMHNJIXSA-N
MW475.08 g/mol
LogP6.10
Rot. Bonds9

About (2Z)-N-(3-butylsulfanylpropyl)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide

(2Z)-N-(3-butylsulfanylpropyl)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 46250229) has the molecular formula C24H27ClN2O2S2 and a molecular weight of 475.08 g/mol. Its IUPAC name is (2Z)-N-(3-butylsulfanylpropyl)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2Z)-N-(3-butylsulfanylpropyl)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID46250229
Molecular FormulaC24H27ClN2O2S2
Molecular Weight475.08 g/mol
Exact Mass474.12
IUPAC Name(2Z)-N-(3-butylsulfanylpropyl)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCCCCSCCCNC(=O)c1ccc2c(c1)N(C)C(=O)/C(=C/c1cccc(Cl)c1)S2
InChIInChI=1S/C24H27ClN2O2S2/c1-3-4-12-30-13-6-11-26-23(28)18-9-10-21-20(16-18)27(2)24(29)22(31-21)15-17-7-5-8-19(25)14-17/h5,7-10,14-16H,3-4,6,11-13H2,1-2H3,(H,26,28)/b22-15-
InChIKeyOJUWABGAWJIKSX-JCMHNJIXSA-N
XLogP6.10
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.08
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(3-chlorophenyl)methylidene]-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 92657103
(2Z)-2-[(3-chlorophenyl)methylidene]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 92657102
(2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-N-[2-(4-methylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250207
(2Z)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250326
(2Z)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250110
(2E)-2-benzylidene-N-[(2-chlorophenyl)methyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250051
(2E)-N-butyl-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250165
(2Z)-4-methyl-N-[2-(4-methylphenyl)ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250310
N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 5047171
2-[(3-chlorophenyl)methylidene]-4-methyl-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one
CID 6621704
(2E)-N-(3-butylsulfanylpropyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373829
N-(3-butylsulfanylpropyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 5080168

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-(3-butylsulfanylpropyl)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (2Z)-N-(3-butylsulfanylpropyl)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide (CID 46250229) is (2Z)-N-(3-butylsulfanylpropyl)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2Z)-N-(3-butylsulfanylpropyl)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2Z)-N-(3-butylsulfanylpropyl)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide is CCCCSCCCNC(=O)c1ccc2c(c1)N(C)C(=O)/C(=C/c1cccc(Cl)c1)S2.
What is the InChIKey of (2Z)-N-(3-butylsulfanylpropyl)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is OJUWABGAWJIKSX-JCMHNJIXSA-N. The full InChI is InChI=1S/C24H27ClN2O2S2/c1-3-4-12-30-13-6-11-26-23(28)18-9-10-21-20(16-18)27(2)24(29)22(31-21)15-17-7-5-8-19(25)14-17/h5,7-10,14-16H,3-4,6,11-13H2,1-2H3,(H,26,28)/b22-15-.
What are the key properties of (2Z)-N-(3-butylsulfanylpropyl)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?
(2Z)-N-(3-butylsulfanylpropyl)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 475.08 g/mol, XLogP of 6.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-(3-butylsulfanylpropyl)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 46250229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).