2-(1-benzofuran-5-ylamino)-4-phenyl-1,3-thiazole-5-carboxylic acid

C18H12N2O3S — CID 87824272

IUPAC2-(1-benzofuran-5-ylamino)-4-phenyl-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(Nc2ccc3occc3c2)nc1-c1ccccc1
InChIInChI=1S/C18H12N2O3S/c21-17(22)16-15(11-4-2-1-3-5-11)20-18(24-16)19-13-6-7-14-12(10-13)8-9-23-14/h1-10H,(H,19,20)(H,21,22)
InChIKeyXQPXQRBDTBERLT-UHFFFAOYSA-N
MW336.37 g/mol
LogP5.00
Rot. Bonds4

About 2-(1-benzofuran-5-ylamino)-4-phenyl-1,3-thiazole-5-carboxylic acid

2-(1-benzofuran-5-ylamino)-4-phenyl-1,3-thiazole-5-carboxylic acid (PubChem CID 87824272) has the molecular formula C18H12N2O3S and a molecular weight of 336.37 g/mol. Its IUPAC name is 2-(1-benzofuran-5-ylamino)-4-phenyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(1-benzofuran-5-ylamino)-4-phenyl-1,3-thiazole-5-carboxylic acid
PubChem CID87824272
Molecular FormulaC18H12N2O3S
Molecular Weight336.37 g/mol
Exact Mass336.06
IUPAC Name2-(1-benzofuran-5-ylamino)-4-phenyl-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(Nc2ccc3occc3c2)nc1-c1ccccc1
InChIInChI=1S/C18H12N2O3S/c21-17(22)16-15(11-4-2-1-3-5-11)20-18(24-16)19-13-6-7-14-12(10-13)8-9-23-14/h1-10H,(H,19,20)(H,21,22)
InChIKeyXQPXQRBDTBERLT-UHFFFAOYSA-N
XLogP5.00
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-5-ylamino)-4-phenyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(1-benzofuran-5-ylamino)-4-phenyl-1,3-thiazole-5-carboxylic acid (CID 87824272) is 2-(1-benzofuran-5-ylamino)-4-phenyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(1-benzofuran-5-ylamino)-4-phenyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(1-benzofuran-5-ylamino)-4-phenyl-1,3-thiazole-5-carboxylic acid is O=C(O)c1sc(Nc2ccc3occc3c2)nc1-c1ccccc1.
What is the InChIKey of 2-(1-benzofuran-5-ylamino)-4-phenyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is XQPXQRBDTBERLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O3S/c21-17(22)16-15(11-4-2-1-3-5-11)20-18(24-16)19-13-6-7-14-12(10-13)8-9-23-14/h1-10H,(H,19,20)(H,21,22).
What are the key properties of 2-(1-benzofuran-5-ylamino)-4-phenyl-1,3-thiazole-5-carboxylic acid?
2-(1-benzofuran-5-ylamino)-4-phenyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 336.37 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-5-ylamino)-4-phenyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 87824272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).