4-[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid

C16H12FN3O4S2 — CID 162757076

IUPAC4-[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid
SMILESCC(=O)Nc1nc(C)c(-c2csc(-c3cc(O)c(C(=O)O)cc3F)n2)s1
InChIInChI=1S/C16H12FN3O4S2/c1-6-13(26-16(18-6)19-7(2)21)11-5-25-14(20-11)8-4-12(22)9(15(23)24)3-10(8)17/h3-5,22H,1-2H3,(H,23,24)(H,18,19,21)
InChIKeyWPHXMRCZUJAJER-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.74
Rot. Bonds4

About 4-[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid

4-[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid (PubChem CID 162757076) has the molecular formula C16H12FN3O4S2 and a molecular weight of 393.42 g/mol. Its IUPAC name is 4-[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid
PubChem CID162757076
Molecular FormulaC16H12FN3O4S2
Molecular Weight393.42 g/mol
Exact Mass393.03
IUPAC Name4-[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid
SMILESCC(=O)Nc1nc(C)c(-c2csc(-c3cc(O)c(C(=O)O)cc3F)n2)s1
InChIInChI=1S/C16H12FN3O4S2/c1-6-13(26-16(18-6)19-7(2)21)11-5-25-14(20-11)8-4-12(22)9(15(23)24)3-10(8)17/h3-5,22H,1-2H3,(H,23,24)(H,18,19,21)
InChIKeyWPHXMRCZUJAJER-UHFFFAOYSA-N
XLogP3.74
TPSA112.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid?
The IUPAC name of 4-[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid (CID 162757076) is 4-[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid?
The canonical SMILES for 4-[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid is CC(=O)Nc1nc(C)c(-c2csc(-c3cc(O)c(C(=O)O)cc3F)n2)s1.
What is the InChIKey of 4-[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid?
The InChIKey is WPHXMRCZUJAJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O4S2/c1-6-13(26-16(18-6)19-7(2)21)11-5-25-14(20-11)8-4-12(22)9(15(23)24)3-10(8)17/h3-5,22H,1-2H3,(H,23,24)(H,18,19,21).
What are the key properties of 4-[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid?
4-[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid has a molecular weight of 393.42 g/mol, XLogP of 3.74, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid is sourced from PubChem (CID 162757076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).