N-[(3-fluoro-4-methoxyphenyl)methyl]-6-hydroxy-1,3-benzothiazole-2-carboxamide

C16H13FN2O3S — CID 177375463

IUPACN-[(3-fluoro-4-methoxyphenyl)methyl]-6-hydroxy-1,3-benzothiazole-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2nc3ccc(O)cc3s2)cc1F
InChIInChI=1S/C16H13FN2O3S/c1-22-13-5-2-9(6-11(13)17)8-18-15(21)16-19-12-4-3-10(20)7-14(12)23-16/h2-7,20H,8H2,1H3,(H,18,21)
InChIKeyJKFRKXAUCUGUTO-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.08
Rot. Bonds4

About N-[(3-fluoro-4-methoxyphenyl)methyl]-6-hydroxy-1,3-benzothiazole-2-carboxamide

N-[(3-fluoro-4-methoxyphenyl)methyl]-6-hydroxy-1,3-benzothiazole-2-carboxamide (PubChem CID 177375463) has the molecular formula C16H13FN2O3S and a molecular weight of 332.36 g/mol. Its IUPAC name is N-[(3-fluoro-4-methoxyphenyl)methyl]-6-hydroxy-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3-fluoro-4-methoxyphenyl)methyl]-6-hydroxy-1,3-benzothiazole-2-carboxamide
PubChem CID177375463
Molecular FormulaC16H13FN2O3S
Molecular Weight332.36 g/mol
Exact Mass332.06
IUPAC NameN-[(3-fluoro-4-methoxyphenyl)methyl]-6-hydroxy-1,3-benzothiazole-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2nc3ccc(O)cc3s2)cc1F
InChIInChI=1S/C16H13FN2O3S/c1-22-13-5-2-9(6-11(13)17)8-18-15(21)16-19-12-4-3-10(20)7-14(12)23-16/h2-7,20H,8H2,1H3,(H,18,21)
InChIKeyJKFRKXAUCUGUTO-UHFFFAOYSA-N
XLogP3.08
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-6-hydroxy-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-6-hydroxy-1,3-benzothiazole-2-carboxamide (CID 177375463) is N-[(3-fluoro-4-methoxyphenyl)methyl]-6-hydroxy-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[(3-fluoro-4-methoxyphenyl)methyl]-6-hydroxy-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[(3-fluoro-4-methoxyphenyl)methyl]-6-hydroxy-1,3-benzothiazole-2-carboxamide is COc1ccc(CNC(=O)c2nc3ccc(O)cc3s2)cc1F.
What is the InChIKey of N-[(3-fluoro-4-methoxyphenyl)methyl]-6-hydroxy-1,3-benzothiazole-2-carboxamide?
The InChIKey is JKFRKXAUCUGUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O3S/c1-22-13-5-2-9(6-11(13)17)8-18-15(21)16-19-12-4-3-10(20)7-14(12)23-16/h2-7,20H,8H2,1H3,(H,18,21).
What are the key properties of N-[(3-fluoro-4-methoxyphenyl)methyl]-6-hydroxy-1,3-benzothiazole-2-carboxamide?
N-[(3-fluoro-4-methoxyphenyl)methyl]-6-hydroxy-1,3-benzothiazole-2-carboxamide has a molecular weight of 332.36 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-methoxyphenyl)methyl]-6-hydroxy-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 177375463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).