3-(6-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl)propanoic acid

C12H13NO4S — CID 84640451

IUPAC3-(6-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl)propanoic acid
SMILESCOc1ccc2c(c1)NC(=O)C(CCC(=O)O)S2
InChIInChI=1S/C12H13NO4S/c1-17-7-2-3-9-8(6-7)13-12(16)10(18-9)4-5-11(14)15/h2-3,6,10H,4-5H2,1H3,(H,13,16)(H,14,15)
InChIKeySCIXOFLCHAECLV-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.97
Rot. Bonds4

About 3-(6-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl)propanoic acid

3-(6-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl)propanoic acid (PubChem CID 84640451) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is 3-(6-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl)propanoic acid
PubChem CID84640451
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name3-(6-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl)propanoic acid
SMILESCOc1ccc2c(c1)NC(=O)C(CCC(=O)O)S2
InChIInChI=1S/C12H13NO4S/c1-17-7-2-3-9-8(6-7)13-12(16)10(18-9)4-5-11(14)15/h2-3,6,10H,4-5H2,1H3,(H,13,16)(H,14,15)
InChIKeySCIXOFLCHAECLV-UHFFFAOYSA-N
XLogP1.97
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(7-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)propanoic acid
CID 84641670
N-(4-bromophenyl)-2-(6-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 23935855
N-(2,4-dimethoxyphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 2945465
(2S,3S)-3-hydroxy-7-methoxy-2-(4-methoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 70481959
methyl 3-oxo-2-propyl-4H-1,4-benzothiazine-6-carboxylate
CID 23134791
methyl 2-[(2R)-6-methoxy-3-sulfanylidene-4H-1,4-benzothiazin-2-yl]acetate
CID 40560266
2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetic acid
CID 7131971
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
CID 24565890
methyl 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 40591772
2-(7-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl)acetonitrile
CID 84627750
butyl 2-[(4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 142023234
N-(2,5-dimethoxyphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 1289338

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl)propanoic acid?
The IUPAC name of 3-(6-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl)propanoic acid (CID 84640451) is 3-(6-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl)propanoic acid.
What is the SMILES notation for 3-(6-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl)propanoic acid?
The canonical SMILES for 3-(6-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl)propanoic acid is COc1ccc2c(c1)NC(=O)C(CCC(=O)O)S2.
What is the InChIKey of 3-(6-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl)propanoic acid?
The InChIKey is SCIXOFLCHAECLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-17-7-2-3-9-8(6-7)13-12(16)10(18-9)4-5-11(14)15/h2-3,6,10H,4-5H2,1H3,(H,13,16)(H,14,15).
What are the key properties of 3-(6-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl)propanoic acid?
3-(6-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl)propanoic acid has a molecular weight of 267.31 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl)propanoic acid is sourced from PubChem (CID 84640451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).