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

C18H14N2O4S — CID 5057513

IUPAC2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid
SMILESCOc1ccc(-c2csc(NC(=O)c3ccccc3C(=O)O)n2)cc1
InChIInChI=1S/C18H14N2O4S/c1-24-12-8-6-11(7-9-12)15-10-25-18(19-15)20-16(21)13-4-2-3-5-14(13)17(22)23/h2-10H,1H3,(H,22,23)(H,19,20,21)
InChIKeyBLVQJTOTRIGPRJ-UHFFFAOYSA-N
MW354.39 g/mol
LogP3.77
Rot. Bonds5

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

2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid (PubChem CID 5057513) has the molecular formula C18H14N2O4S and a molecular weight of 354.39 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid
PubChem CID5057513
Molecular FormulaC18H14N2O4S
Molecular Weight354.39 g/mol
Exact Mass354.07
IUPAC Name2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid
SMILESCOc1ccc(-c2csc(NC(=O)c3ccccc3C(=O)O)n2)cc1
InChIInChI=1S/C18H14N2O4S/c1-24-12-8-6-11(7-9-12)15-10-25-18(19-15)20-16(21)13-4-2-3-5-14(13)17(22)23/h2-10H,1H3,(H,22,23)(H,19,20,21)
InChIKeyBLVQJTOTRIGPRJ-UHFFFAOYSA-N
XLogP3.77
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid (CID 5057513) is 2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid is COc1ccc(-c2csc(NC(=O)c3ccccc3C(=O)O)n2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid?
The InChIKey is BLVQJTOTRIGPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4S/c1-24-12-8-6-11(7-9-12)15-10-25-18(19-15)20-16(21)13-4-2-3-5-14(13)17(22)23/h2-10H,1H3,(H,22,23)(H,19,20,21).
What are the key properties of 2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid?
2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid has a molecular weight of 354.39 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 5057513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).