(3-methoxyphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate

C17H15NO4S — CID 17454387

IUPAC(3-methoxyphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCOc1cccc(COC(=O)c2ccc3c(c2)NC(=O)CS3)c1
InChIInChI=1S/C17H15NO4S/c1-21-13-4-2-3-11(7-13)9-22-17(20)12-5-6-15-14(8-12)18-16(19)10-23-15/h2-8H,9-10H2,1H3,(H,18,19)
InChIKeyIIPJFRMTESKBDR-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.10
Rot. Bonds4

About (3-methoxyphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate

(3-methoxyphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 17454387) has the molecular formula C17H15NO4S and a molecular weight of 329.38 g/mol. Its IUPAC name is (3-methoxyphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name(3-methoxyphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID17454387
Molecular FormulaC17H15NO4S
Molecular Weight329.38 g/mol
Exact Mass329.07
IUPAC Name(3-methoxyphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCOc1cccc(COC(=O)c2ccc3c(c2)NC(=O)CS3)c1
InChIInChI=1S/C17H15NO4S/c1-21-13-4-2-3-11(7-13)9-22-17(20)12-5-6-15-14(8-12)18-16(19)10-23-15/h2-8H,9-10H2,1H3,(H,18,19)
InChIKeyIIPJFRMTESKBDR-UHFFFAOYSA-N
XLogP3.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-methylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16577438
(2,5-dimethylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16506050
(3-methylphenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 51149547
cyclohexylmethyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7239139
(3-methoxyphenyl)methyl 2,3-dihydro-1H-isoindole-5-carboxylate
CID 103999589
[2-(3-acetylanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16506067
[2-(2-methoxyanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7292138
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46692231
(4-ethoxyphenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 26686340
(3-methoxyphenyl)methyl 3-amino-4-methylbenzoate
CID 60730922
N-(2,5-dimethoxyphenyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46798733
2-(4-methoxyphenyl)ethyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848552

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of (3-methoxyphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 17454387) is (3-methoxyphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for (3-methoxyphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for (3-methoxyphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate is COc1cccc(COC(=O)c2ccc3c(c2)NC(=O)CS3)c1.
What is the InChIKey of (3-methoxyphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is IIPJFRMTESKBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S/c1-21-13-4-2-3-11(7-13)9-22-17(20)12-5-6-15-14(8-12)18-16(19)10-23-15/h2-8H,9-10H2,1H3,(H,18,19).
What are the key properties of (3-methoxyphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
(3-methoxyphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 329.38 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 17454387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).