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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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).