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

C16H11FNO3S- — CID 3339809

IUPAC4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate
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)/p-1
InChIKeyIHPSKCQQKBVUMS-UHFFFAOYSA-M
MW316.33 g/mol
LogP1.83
Rot. Bonds3

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

4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate (PubChem CID 3339809) has the molecular formula C16H11FNO3S- and a molecular weight of 316.33 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate
PubChem CID3339809
Molecular FormulaC16H11FNO3S-
Molecular Weight316.33 g/mol
Exact Mass316.04
IUPAC Name4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate
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)/p-1
InChIKeyIHPSKCQQKBVUMS-UHFFFAOYSA-M
XLogP1.83
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid
CID 4073504
4-[(3-chlorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one
CID 15991959
4-methyl-3-oxo-1,4-benzothiazine-6-carboxylate
CID 4116383
4-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4160209
4-benzyl-N-cyclooctyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4090601
N-cyclooctyl-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4156781
4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-N-(2-phenylethyl)-1,4-benzothiazine-6-carboxamide
CID 3369825
N-(3-methoxypropyl)-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 5233304
methyl 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate
CID 129138321
4-benzyl-6-[3-(furan-2-yl)propanoyl]-1,4-benzothiazin-3-one
CID 152959970
4-[(3-chlorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide
CID 4165949
N-(furan-2-ylmethyl)-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazine-6-carboxamide
CID 142502310

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate?
The IUPAC name of 4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate (CID 3339809) is 4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for 4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for 4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate 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-carboxylate?
The InChIKey is IHPSKCQQKBVUMS-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate?
4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate has a molecular weight of 316.33 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 3339809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).