4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzoic acid

C17H13NO3S — CID 1483723

IUPAC4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzoic acid
SMILESCOc1ccc(-c2csc(-c3ccc(C(=O)O)cc3)n2)cc1
InChIInChI=1S/C17H13NO3S/c1-21-14-8-6-11(7-9-14)15-10-22-16(18-15)12-2-4-13(5-3-12)17(19)20/h2-10H,1H3,(H,19,20)
InChIKeyITJJBPNMGRUDRB-UHFFFAOYSA-N
MW311.36 g/mol
LogP4.18
Rot. Bonds4

About 4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzoic acid

4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzoic acid (PubChem CID 1483723) has the molecular formula C17H13NO3S and a molecular weight of 311.36 g/mol. Its IUPAC name is 4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzoic acid
PubChem CID1483723
Molecular FormulaC17H13NO3S
Molecular Weight311.36 g/mol
Exact Mass311.06
IUPAC Name4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzoic acid
SMILESCOc1ccc(-c2csc(-c3ccc(C(=O)O)cc3)n2)cc1
InChIInChI=1S/C17H13NO3S/c1-21-14-8-6-11(7-9-14)15-10-22-16(18-15)12-2-4-13(5-3-12)17(19)20/h2-10H,1H3,(H,19,20)
InChIKeyITJJBPNMGRUDRB-UHFFFAOYSA-N
XLogP4.18
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-(4-Methoxyphenyl)thiazol-2-yl)phenol
CID 829532
4-(2-Methyl-1,3-thiazol-4-yl)benzoic acid
CID 654980
(2-(4-Methoxyphenyl)-1,3-thiazol-4-yl)acetic acid
CID 738083
2-[4-(4-Methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]acetic acid
CID 772515
4-(4-phenyl-1,3-thiazol-2-yl)benzoic Acid
CID 1483684
5-[2-(3,4-Diethoxyphenyl)-1,3-thiazol-4-yl]thiophene-2-carboxylic acid
CID 10045012
2-(3,4-Diethoxyphenyl)-4-(3-carboxyphenyl)thiazole
CID 10451740
{4-[4-Methyl-2-(4-trifluoromethyl-phenyl)-thiazol-5-ylmethoxy]-phenyl}-acetic acid
CID 22727983
(3,5-Dimethoxyphenyl)(2-phenyl-4-thiazolyl)methanone
CID 25258606
2-(2-(4-Methoxyphenyl)-4-phenylthiazol-5-yl)acetic acid
CID 46230233
2-(2-Benzhydryl-4-(4-methoxyphenyl)thiazol-5-yl)acetic acid
CID 46230282
4-[2-(2-Fluorophenyl)-1,3-thiazol-4-yl]benzoic acid
CID 63152348

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzoic acid (CID 1483723) is 4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzoic acid is COc1ccc(-c2csc(-c3ccc(C(=O)O)cc3)n2)cc1.
What is the InChIKey of 4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is ITJJBPNMGRUDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3S/c1-21-14-8-6-11(7-9-14)15-10-22-16(18-15)12-2-4-13(5-3-12)17(19)20/h2-10H,1H3,(H,19,20).
What are the key properties of 4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzoic acid?
4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 311.36 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 1483723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).