4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid

C16H12FNO3S — CID 3339810

IUPAC4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)CS2
InChIInChI=1S/C16H12FNO3S/c17-12-3-1-2-10(6-12)8-18-13-7-11(16(20)21)4-5-14(13)22-9-15(18)19/h1-7H,8-9H2,(H,20,21)
InChIKeyIHPSKCQQKBVUMS-UHFFFAOYSA-N
MW317.34 g/mol
LogP3.16
Rot. Bonds3

About 4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid

4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid (PubChem CID 3339810) has the molecular formula C16H12FNO3S and a molecular weight of 317.34 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid
PubChem CID3339810
Molecular FormulaC16H12FNO3S
Molecular Weight317.34 g/mol
Exact Mass317.05
IUPAC Name4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)CS2
InChIInChI=1S/C16H12FNO3S/c17-12-3-1-2-10(6-12)8-18-13-7-11(16(20)21)4-5-14(13)22-9-15(18)19/h1-7H,8-9H2,(H,20,21)
InChIKeyIHPSKCQQKBVUMS-UHFFFAOYSA-N
XLogP3.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid?
The IUPAC name of 4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid (CID 3339810) is 4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid.
What is the SMILES notation for 4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid?
The canonical SMILES for 4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid is O=C(O)c1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)CS2.
What is the InChIKey of 4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid?
The InChIKey is IHPSKCQQKBVUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO3S/c17-12-3-1-2-10(6-12)8-18-13-7-11(16(20)21)4-5-14(13)22-9-15(18)19/h1-7H,8-9H2,(H,20,21).
What are the key properties of 4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid?
4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid has a molecular weight of 317.34 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid is sourced from PubChem (CID 3339810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).