ethyl 4-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]benzoate

C19H18N2O4S — CID 7780126

IUPACethyl 4-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)NC(=O)[C@H](C)S3)cc1
InChIInChI=1S/C19H18N2O4S/c1-3-25-19(24)12-4-7-14(8-5-12)20-18(23)13-6-9-16-15(10-13)21-17(22)11(2)26-16/h4-11H,3H2,1-2H3,(H,20,23)(H,21,22)/t11-/m0/s1
InChIKeyFVRUQLLUDWRPEP-NSHDSACASA-N
MW370.43 g/mol
LogP3.55
Rot. Bonds4

About ethyl 4-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]benzoate

ethyl 4-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]benzoate (PubChem CID 7780126) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is ethyl 4-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]benzoate
PubChem CID7780126
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Nameethyl 4-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)NC(=O)[C@H](C)S3)cc1
InChIInChI=1S/C19H18N2O4S/c1-3-25-19(24)12-4-7-14(8-5-12)20-18(23)13-6-9-16-15(10-13)21-17(22)11(2)26-16/h4-11H,3H2,1-2H3,(H,20,23)(H,21,22)/t11-/m0/s1
InChIKeyFVRUQLLUDWRPEP-NSHDSACASA-N
XLogP3.55
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-methyl-3-oxo-N-(4-phenoxyphenyl)-4H-1,4-benzothiazine-6-carboxamide
CID 40791310
(2S)-2-methyl-N-(3-methylphenyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 7779662
(2S)-N-methoxy-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 27745078
2-methyl-3-oxo-N-(2-oxo-3H-1,3-benzoxazol-5-yl)-4H-1,4-benzothiazine-6-carboxamide
CID 134019707
(4-acetamidophenyl) (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 26683762
[2-oxo-2-(4-sulfamoylanilino)ethyl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 40793108
2-methyl-N-(2-methylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 42889102
(2S)-N-(2,3-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 41013265
N-butyl-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51155062
2-methylprop-2-enyl (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 35430102
[2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 51442882
(2R)-N-(4-bromo-2-methylphenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51545700

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]benzoate (CID 7780126) is ethyl 4-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)NC(=O)[C@H](C)S3)cc1.
What is the InChIKey of ethyl 4-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]benzoate?
The InChIKey is FVRUQLLUDWRPEP-NSHDSACASA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-3-25-19(24)12-4-7-14(8-5-12)20-18(23)13-6-9-16-15(10-13)21-17(22)11(2)26-16/h4-11H,3H2,1-2H3,(H,20,23)(H,21,22)/t11-/m0/s1.
What are the key properties of ethyl 4-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]benzoate?
ethyl 4-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]benzoate has a molecular weight of 370.43 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]benzoate is sourced from PubChem (CID 7780126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).