4-[5-(carboxymethyl)-4-phenyl-1,3-thiazol-2-yl]benzoic acid

C18H13NO4S — CID 1472848

IUPAC4-[5-(carboxymethyl)-4-phenyl-1,3-thiazol-2-yl]benzoic acid
SMILESO=C(O)Cc1sc(-c2ccc(C(=O)O)cc2)nc1-c1ccccc1
InChIInChI=1S/C18H13NO4S/c20-15(21)10-14-16(11-4-2-1-3-5-11)19-17(24-14)12-6-8-13(9-7-12)18(22)23/h1-9H,10H2,(H,20,21)(H,22,23)
InChIKeyIAQPAVNNMOSSAZ-UHFFFAOYSA-N
MW339.37 g/mol
LogP3.80
Rot. Bonds5

About 4-[5-(carboxymethyl)-4-phenyl-1,3-thiazol-2-yl]benzoic acid

4-[5-(carboxymethyl)-4-phenyl-1,3-thiazol-2-yl]benzoic acid (PubChem CID 1472848) has the molecular formula C18H13NO4S and a molecular weight of 339.37 g/mol. Its IUPAC name is 4-[5-(carboxymethyl)-4-phenyl-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(carboxymethyl)-4-phenyl-1,3-thiazol-2-yl]benzoic acid
PubChem CID1472848
Molecular FormulaC18H13NO4S
Molecular Weight339.37 g/mol
Exact Mass339.06
IUPAC Name4-[5-(carboxymethyl)-4-phenyl-1,3-thiazol-2-yl]benzoic acid
SMILESO=C(O)Cc1sc(-c2ccc(C(=O)O)cc2)nc1-c1ccccc1
InChIInChI=1S/C18H13NO4S/c20-15(21)10-14-16(11-4-2-1-3-5-11)19-17(24-14)12-6-8-13(9-7-12)18(22)23/h1-9H,10H2,(H,20,21)(H,22,23)
InChIKeyIAQPAVNNMOSSAZ-UHFFFAOYSA-N
XLogP3.80
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(carboxymethyl)-4-phenyl-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 4-[5-(carboxymethyl)-4-phenyl-1,3-thiazol-2-yl]benzoic acid (CID 1472848) is 4-[5-(carboxymethyl)-4-phenyl-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(carboxymethyl)-4-phenyl-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(carboxymethyl)-4-phenyl-1,3-thiazol-2-yl]benzoic acid is O=C(O)Cc1sc(-c2ccc(C(=O)O)cc2)nc1-c1ccccc1.
What is the InChIKey of 4-[5-(carboxymethyl)-4-phenyl-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is IAQPAVNNMOSSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4S/c20-15(21)10-14-16(11-4-2-1-3-5-11)19-17(24-14)12-6-8-13(9-7-12)18(22)23/h1-9H,10H2,(H,20,21)(H,22,23).
What are the key properties of 4-[5-(carboxymethyl)-4-phenyl-1,3-thiazol-2-yl]benzoic acid?
4-[5-(carboxymethyl)-4-phenyl-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 339.37 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(carboxymethyl)-4-phenyl-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 1472848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).