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

C18H14N2O4S — CID 15991495

IUPAC4-[[5-(carboxymethyl)-4-phenyl-1,3-thiazol-2-yl]amino]benzoic acid
SMILESO=C(O)Cc1sc(Nc2ccc(C(=O)O)cc2)nc1-c1ccccc1
InChIInChI=1S/C18H14N2O4S/c21-15(22)10-14-16(11-4-2-1-3-5-11)20-18(25-14)19-13-8-6-12(7-9-13)17(23)24/h1-9H,10H2,(H,19,20)(H,21,22)(H,23,24)
InChIKeyMROJKWZHTDAGOI-UHFFFAOYSA-N
MW354.39 g/mol
LogP3.88
Rot. Bonds6

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

4-[[5-(carboxymethyl)-4-phenyl-1,3-thiazol-2-yl]amino]benzoic acid (PubChem CID 15991495) has the molecular formula C18H14N2O4S and a molecular weight of 354.39 g/mol. Its IUPAC name is 4-[[5-(carboxymethyl)-4-phenyl-1,3-thiazol-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-(carboxymethyl)-4-phenyl-1,3-thiazol-2-yl]amino]benzoic acid
PubChem CID15991495
Molecular FormulaC18H14N2O4S
Molecular Weight354.39 g/mol
Exact Mass354.07
IUPAC Name4-[[5-(carboxymethyl)-4-phenyl-1,3-thiazol-2-yl]amino]benzoic acid
SMILESO=C(O)Cc1sc(Nc2ccc(C(=O)O)cc2)nc1-c1ccccc1
InChIInChI=1S/C18H14N2O4S/c21-15(22)10-14-16(11-4-2-1-3-5-11)20-18(25-14)19-13-8-6-12(7-9-13)17(23)24/h1-9H,10H2,(H,19,20)(H,21,22)(H,23,24)
InChIKeyMROJKWZHTDAGOI-UHFFFAOYSA-N
XLogP3.88
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(carboxymethyl)-4-phenyl-1,3-thiazol-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[5-(carboxymethyl)-4-phenyl-1,3-thiazol-2-yl]amino]benzoic acid (CID 15991495) is 4-[[5-(carboxymethyl)-4-phenyl-1,3-thiazol-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[5-(carboxymethyl)-4-phenyl-1,3-thiazol-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[5-(carboxymethyl)-4-phenyl-1,3-thiazol-2-yl]amino]benzoic acid is O=C(O)Cc1sc(Nc2ccc(C(=O)O)cc2)nc1-c1ccccc1.
What is the InChIKey of 4-[[5-(carboxymethyl)-4-phenyl-1,3-thiazol-2-yl]amino]benzoic acid?
The InChIKey is MROJKWZHTDAGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4S/c21-15(22)10-14-16(11-4-2-1-3-5-11)20-18(25-14)19-13-8-6-12(7-9-13)17(23)24/h1-9H,10H2,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 4-[[5-(carboxymethyl)-4-phenyl-1,3-thiazol-2-yl]amino]benzoic acid?
4-[[5-(carboxymethyl)-4-phenyl-1,3-thiazol-2-yl]amino]benzoic acid has a molecular weight of 354.39 g/mol, XLogP of 3.88, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(carboxymethyl)-4-phenyl-1,3-thiazol-2-yl]amino]benzoic acid is sourced from PubChem (CID 15991495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).