[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

C19H17N3O7S — CID 4832939

IUPAC[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCOc1cc(NC(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17N3O7S/c1-10-5-14(22(26)27)15(28-2)7-12(10)20-17(23)8-29-19(25)11-3-4-16-13(6-11)21-18(24)9-30-16/h3-7H,8-9H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyHNKJOUFPDPCRSS-UHFFFAOYSA-N
MW431.43 g/mol
LogP2.75
Rot. Bonds6

About [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 4832939) has the molecular formula C19H17N3O7S and a molecular weight of 431.43 g/mol. Its IUPAC name is [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID4832939
Molecular FormulaC19H17N3O7S
Molecular Weight431.43 g/mol
Exact Mass431.08
IUPAC Name[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCOc1cc(NC(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17N3O7S/c1-10-5-14(22(26)27)15(28-2)7-12(10)20-17(23)8-29-19(25)11-3-4-16-13(6-11)21-18(24)9-30-16/h3-7H,8-9H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyHNKJOUFPDPCRSS-UHFFFAOYSA-N
XLogP2.75
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.43
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-(2-methoxyanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7292138
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7292145
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7522917
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010582
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16505925
[2-(3-acetylanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16506067
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7870798
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 7968354
(2-methoxy-5-methylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7627996
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 7840636
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 4005338
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7292162

Frequently Asked Questions

What is the IUPAC name of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 4832939) is [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is COc1cc(NC(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)c(C)cc1[N+](=O)[O-].
What is the InChIKey of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is HNKJOUFPDPCRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O7S/c1-10-5-14(22(26)27)15(28-2)7-12(10)20-17(23)8-29-19(25)11-3-4-16-13(6-11)21-18(24)9-30-16/h3-7H,8-9H2,1-2H3,(H,20,23)(H,21,24).
What are the key properties of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 431.43 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 4832939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).