(6S)-2-(1,3-benzodioxol-5-ylimino)-3-methyl-N-(3-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide

C20H19N3O4S — CID 1133415

IUPAC(6S)-2-(1,3-benzodioxol-5-ylimino)-3-methyl-N-(3-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCc1cccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3ccc4c(c3)OCO4)S2)c1
InChIInChI=1S/C20H19N3O4S/c1-12-4-3-5-13(8-12)21-19(25)17-10-18(24)23(2)20(28-17)22-14-6-7-15-16(9-14)27-11-26-15/h3-9,17H,10-11H2,1-2H3,(H,21,25)/b22-20+/t17-/m0/s1
InChIKeyXXMJJBHTEZINPN-XGIGFIBQSA-N
MW397.46 g/mol
LogP3.31
Rot. Bonds3

About (6S)-2-(1,3-benzodioxol-5-ylimino)-3-methyl-N-(3-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide

(6S)-2-(1,3-benzodioxol-5-ylimino)-3-methyl-N-(3-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 1133415) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is (6S)-2-(1,3-benzodioxol-5-ylimino)-3-methyl-N-(3-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name(6S)-2-(1,3-benzodioxol-5-ylimino)-3-methyl-N-(3-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID1133415
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name(6S)-2-(1,3-benzodioxol-5-ylimino)-3-methyl-N-(3-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCc1cccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3ccc4c(c3)OCO4)S2)c1
InChIInChI=1S/C20H19N3O4S/c1-12-4-3-5-13(8-12)21-19(25)17-10-18(24)23(2)20(28-17)22-14-6-7-15-16(9-14)27-11-26-15/h3-9,17H,10-11H2,1-2H3,(H,21,25)/b22-20+/t17-/m0/s1
InChIKeyXXMJJBHTEZINPN-XGIGFIBQSA-N
XLogP3.31
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-ylimino)-3-methyl-N-(3-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3142219
2-(1,3-benzodioxol-5-ylimino)-N-(3-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 4109125
2-(1,3-benzodioxol-5-ylimino)-N-(3,4-dichlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 5096365
2-(1,3-benzodioxol-5-ylimino)-N-(4-chlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3139964
(6S)-2-(1,3-benzodioxol-5-ylimino)-N-(4-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1133398
2-(1,3-benzodioxol-5-ylimino)-N-(4-hexoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 5096368
3-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 3739882
(6R)-3-methyl-4-oxo-N-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 699214
2-(3-chloro-4-methylphenyl)imino-N-(3-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3605053
(6R)-2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-iodophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 1038888
(6R)-N-(3-chlorophenyl)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1114298
3-[[(6S)-2-(3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 1114323

Frequently Asked Questions

What is the IUPAC name of (6S)-2-(1,3-benzodioxol-5-ylimino)-3-methyl-N-(3-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of (6S)-2-(1,3-benzodioxol-5-ylimino)-3-methyl-N-(3-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide (CID 1133415) is (6S)-2-(1,3-benzodioxol-5-ylimino)-3-methyl-N-(3-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for (6S)-2-(1,3-benzodioxol-5-ylimino)-3-methyl-N-(3-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for (6S)-2-(1,3-benzodioxol-5-ylimino)-3-methyl-N-(3-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide is Cc1cccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3ccc4c(c3)OCO4)S2)c1.
What is the InChIKey of (6S)-2-(1,3-benzodioxol-5-ylimino)-3-methyl-N-(3-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is XXMJJBHTEZINPN-XGIGFIBQSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-12-4-3-5-13(8-12)21-19(25)17-10-18(24)23(2)20(28-17)22-14-6-7-15-16(9-14)27-11-26-15/h3-9,17H,10-11H2,1-2H3,(H,21,25)/b22-20+/t17-/m0/s1.
What are the key properties of (6S)-2-(1,3-benzodioxol-5-ylimino)-3-methyl-N-(3-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
(6S)-2-(1,3-benzodioxol-5-ylimino)-3-methyl-N-(3-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 397.46 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-(1,3-benzodioxol-5-ylimino)-3-methyl-N-(3-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 1133415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).