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

C16H12FNO3S2 — CID 162757098

IUPAC4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)thiophen-2-yl]-5-fluoro-2-hydroxybenzoic acid
SMILESCc1nc(C)c(-c2csc(-c3cc(O)c(C(=O)O)cc3F)c2)s1
InChIInChI=1S/C16H12FNO3S2/c1-7-15(23-8(2)18-7)9-3-14(22-6-9)10-5-13(19)11(16(20)21)4-12(10)17/h3-6,19H,1-2H3,(H,20,21)
InChIKeyAKAGIJOHMQWBLB-UHFFFAOYSA-N
MW349.41 g/mol
LogP4.70
Rot. Bonds3

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

4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)thiophen-2-yl]-5-fluoro-2-hydroxybenzoic acid (PubChem CID 162757098) has the molecular formula C16H12FNO3S2 and a molecular weight of 349.41 g/mol. Its IUPAC name is 4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)thiophen-2-yl]-5-fluoro-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)thiophen-2-yl]-5-fluoro-2-hydroxybenzoic acid
PubChem CID162757098
Molecular FormulaC16H12FNO3S2
Molecular Weight349.41 g/mol
Exact Mass349.02
IUPAC Name4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)thiophen-2-yl]-5-fluoro-2-hydroxybenzoic acid
SMILESCc1nc(C)c(-c2csc(-c3cc(O)c(C(=O)O)cc3F)c2)s1
InChIInChI=1S/C16H12FNO3S2/c1-7-15(23-8(2)18-7)9-3-14(22-6-9)10-5-13(19)11(16(20)21)4-12(10)17/h3-6,19H,1-2H3,(H,20,21)
InChIKeyAKAGIJOHMQWBLB-UHFFFAOYSA-N
XLogP4.70
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)thiophen-2-yl]-5-fluoro-2-hydroxybenzoic acid with MolForge

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Related Compounds

US20230348450, Example 251
CID 162757020
US20230348450, Example 255
CID 162757035
US20230348450, Example 259
CID 162757046
US20230348450, Example 233
CID 162757054
US20230348450, Example 162
CID 162757070
US20230348450, Example 105
CID 162757207
US20230348450, Example 161
CID 162757227
US20230348450, Example 98
CID 162757231
US20230348450, Example 147
CID 162757267
US20230348450, Example 165
CID 162757283
US20230348450, Example 243
CID 162757313
US20230348450, Example 285
CID 162757346

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)thiophen-2-yl]-5-fluoro-2-hydroxybenzoic acid?
The IUPAC name of 4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)thiophen-2-yl]-5-fluoro-2-hydroxybenzoic acid (CID 162757098) is 4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)thiophen-2-yl]-5-fluoro-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)thiophen-2-yl]-5-fluoro-2-hydroxybenzoic acid?
The canonical SMILES for 4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)thiophen-2-yl]-5-fluoro-2-hydroxybenzoic acid is Cc1nc(C)c(-c2csc(-c3cc(O)c(C(=O)O)cc3F)c2)s1.
What is the InChIKey of 4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)thiophen-2-yl]-5-fluoro-2-hydroxybenzoic acid?
The InChIKey is AKAGIJOHMQWBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO3S2/c1-7-15(23-8(2)18-7)9-3-14(22-6-9)10-5-13(19)11(16(20)21)4-12(10)17/h3-6,19H,1-2H3,(H,20,21).
What are the key properties of 4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)thiophen-2-yl]-5-fluoro-2-hydroxybenzoic acid?
4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)thiophen-2-yl]-5-fluoro-2-hydroxybenzoic acid has a molecular weight of 349.41 g/mol, XLogP of 4.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)thiophen-2-yl]-5-fluoro-2-hydroxybenzoic acid is sourced from PubChem (CID 162757098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).