3-(7-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)propanoic acid

C11H10ClNO3S — CID 84641670

IUPAC3-(7-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)propanoic acid
SMILESO=C(O)CCC1Sc2cc(Cl)ccc2NC1=O
InChIInChI=1S/C11H10ClNO3S/c12-6-1-2-7-9(5-6)17-8(11(16)13-7)3-4-10(14)15/h1-2,5,8H,3-4H2,(H,13,16)(H,14,15)
InChIKeyFGNRVPJRJOLSEY-UHFFFAOYSA-N
MW271.72 g/mol
LogP2.62
Rot. Bonds3

About 3-(7-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)propanoic acid

3-(7-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)propanoic acid (PubChem CID 84641670) has the molecular formula C11H10ClNO3S and a molecular weight of 271.72 g/mol. Its IUPAC name is 3-(7-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)propanoic acid
PubChem CID84641670
Molecular FormulaC11H10ClNO3S
Molecular Weight271.72 g/mol
Exact Mass271.01
IUPAC Name3-(7-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)propanoic acid
SMILESO=C(O)CCC1Sc2cc(Cl)ccc2NC1=O
InChIInChI=1S/C11H10ClNO3S/c12-6-1-2-7-9(5-6)17-8(11(16)13-7)3-4-10(14)15/h1-2,5,8H,3-4H2,(H,13,16)(H,14,15)
InChIKeyFGNRVPJRJOLSEY-UHFFFAOYSA-N
XLogP2.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.72
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(6-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl)propanoic acid
CID 84640451
N-(4-chloro-2-fluorophenyl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9211540
2-(7-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(2-ethoxyphenyl)acetamide
CID 23994290
methyl 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 40591772
2-[1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidin-4-yl]acetic acid
CID 119177844
2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetic acid
CID 7131971
6-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]hexanoic acid
CID 135419265
(2R,3S)-8-chloro-3-hydroxy-2-(4-methylthiophen-2-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 139754353
N-(3,5-dichlorophenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 2936875
ethyl 2-(7-methyl-3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 10333090
ethyl 7-chloro-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxylate
CID 10541162
N-[(3-chlorophenyl)methyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 1481831

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)propanoic acid?
The IUPAC name of 3-(7-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)propanoic acid (CID 84641670) is 3-(7-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)propanoic acid.
What is the SMILES notation for 3-(7-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)propanoic acid?
The canonical SMILES for 3-(7-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)propanoic acid is O=C(O)CCC1Sc2cc(Cl)ccc2NC1=O.
What is the InChIKey of 3-(7-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)propanoic acid?
The InChIKey is FGNRVPJRJOLSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3S/c12-6-1-2-7-9(5-6)17-8(11(16)13-7)3-4-10(14)15/h1-2,5,8H,3-4H2,(H,13,16)(H,14,15).
What are the key properties of 3-(7-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)propanoic acid?
3-(7-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)propanoic acid has a molecular weight of 271.72 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)propanoic acid is sourced from PubChem (CID 84641670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).