2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methoxy-3-oxo-1,4-benzothiazin-2-yl]acetic acid

C18H15BrFNO4S — CID 10478394

IUPAC2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methoxy-3-oxo-1,4-benzothiazin-2-yl]acetic acid
SMILESCOc1cccc2c1N(Cc1ccc(Br)cc1F)C(=O)C(CC(=O)O)S2
InChIInChI=1S/C18H15BrFNO4S/c1-25-13-3-2-4-14-17(13)21(18(24)15(26-14)8-16(22)23)9-10-5-6-11(19)7-12(10)20/h2-7,15H,8-9H2,1H3,(H,22,23)
InChIKeyAKRCDSKDFQUFAQ-UHFFFAOYSA-N
MW440.29 g/mol
LogP4.08
Rot. Bonds5

About 2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methoxy-3-oxo-1,4-benzothiazin-2-yl]acetic acid

2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methoxy-3-oxo-1,4-benzothiazin-2-yl]acetic acid (PubChem CID 10478394) has the molecular formula C18H15BrFNO4S and a molecular weight of 440.29 g/mol. Its IUPAC name is 2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methoxy-3-oxo-1,4-benzothiazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methoxy-3-oxo-1,4-benzothiazin-2-yl]acetic acid
PubChem CID10478394
Molecular FormulaC18H15BrFNO4S
Molecular Weight440.29 g/mol
Exact Mass438.99
IUPAC Name2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methoxy-3-oxo-1,4-benzothiazin-2-yl]acetic acid
SMILESCOc1cccc2c1N(Cc1ccc(Br)cc1F)C(=O)C(CC(=O)O)S2
InChIInChI=1S/C18H15BrFNO4S/c1-25-13-3-2-4-14-17(13)21(18(24)15(26-14)8-16(22)23)9-10-5-6-11(19)7-12(10)20/h2-7,15H,8-9H2,1H3,(H,22,23)
InChIKeyAKRCDSKDFQUFAQ-UHFFFAOYSA-N
XLogP4.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.29
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methoxy-3-oxo-1,4-benzothiazin-2-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methoxy-3-oxo-1,4-benzothiazin-2-yl]acetate
CID 10367343
2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 10025347
2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-[(2-methylpropan-2-yl)oxy]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 54039332
2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-butyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 54533179
2-[4-[(4-bromo-2-fluorophenyl)methyl]-3-oxo-6-pentyl-1,4-benzothiazin-2-yl]acetic acid
CID 54167984
ethyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-oxo-1,4-benzothiazin-2-yl]acetate
CID 10411725
butyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-ethoxy-3-oxo-1,4-benzothiazin-2-yl]acetate
CID 54122525
2-[4-[(7-methoxy-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 54498490
2-[6-bromo-4-[(4,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 54224255
2-[(4-bromo-2-fluorophenyl)methoxy]-3-methoxybenzoic acid
CID 43471698
methyl 2-[5-fluoro-4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetate
CID 54545213
2-[4-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 10253147

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methoxy-3-oxo-1,4-benzothiazin-2-yl]acetic acid?
The IUPAC name of 2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methoxy-3-oxo-1,4-benzothiazin-2-yl]acetic acid (CID 10478394) is 2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methoxy-3-oxo-1,4-benzothiazin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methoxy-3-oxo-1,4-benzothiazin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methoxy-3-oxo-1,4-benzothiazin-2-yl]acetic acid is COc1cccc2c1N(Cc1ccc(Br)cc1F)C(=O)C(CC(=O)O)S2.
What is the InChIKey of 2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methoxy-3-oxo-1,4-benzothiazin-2-yl]acetic acid?
The InChIKey is AKRCDSKDFQUFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFNO4S/c1-25-13-3-2-4-14-17(13)21(18(24)15(26-14)8-16(22)23)9-10-5-6-11(19)7-12(10)20/h2-7,15H,8-9H2,1H3,(H,22,23).
What are the key properties of 2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methoxy-3-oxo-1,4-benzothiazin-2-yl]acetic acid?
2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methoxy-3-oxo-1,4-benzothiazin-2-yl]acetic acid has a molecular weight of 440.29 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methoxy-3-oxo-1,4-benzothiazin-2-yl]acetic acid is sourced from PubChem (CID 10478394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).