2-[(E)-3-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoyl]benzoic acid

C20H14N2O4S — CID 10452249

IUPAC2-[(E)-3-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoyl]benzoic acid
SMILESO=C(Nc1nccs1)c1ccc(/C=C/C(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C20H14N2O4S/c23-17(15-3-1-2-4-16(15)19(25)26)10-7-13-5-8-14(9-6-13)18(24)22-20-21-11-12-27-20/h1-12H,(H,25,26)(H,21,22,24)/b10-7+
InChIKeyIIIMTHLXBXTBGW-JXMROGBWSA-N
MW378.41 g/mol
LogP3.99
Rot. Bonds6

About 2-[(E)-3-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoyl]benzoic acid

2-[(E)-3-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoyl]benzoic acid (PubChem CID 10452249) has the molecular formula C20H14N2O4S and a molecular weight of 378.41 g/mol. Its IUPAC name is 2-[(E)-3-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoyl]benzoic acid.

Molecular Properties

Compound Name2-[(E)-3-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoyl]benzoic acid
PubChem CID10452249
Molecular FormulaC20H14N2O4S
Molecular Weight378.41 g/mol
Exact Mass378.07
IUPAC Name2-[(E)-3-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoyl]benzoic acid
SMILESO=C(Nc1nccs1)c1ccc(/C=C/C(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C20H14N2O4S/c23-17(15-3-1-2-4-16(15)19(25)26)10-7-13-5-8-14(9-6-13)18(24)22-20-21-11-12-27-20/h1-12H,(H,25,26)(H,21,22,24)/b10-7+
InChIKeyIIIMTHLXBXTBGW-JXMROGBWSA-N
XLogP3.99
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoyl]benzoic acid?
The IUPAC name of 2-[(E)-3-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoyl]benzoic acid (CID 10452249) is 2-[(E)-3-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoyl]benzoic acid.
What is the SMILES notation for 2-[(E)-3-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoyl]benzoic acid?
The canonical SMILES for 2-[(E)-3-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoyl]benzoic acid is O=C(Nc1nccs1)c1ccc(/C=C/C(=O)c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[(E)-3-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoyl]benzoic acid?
The InChIKey is IIIMTHLXBXTBGW-JXMROGBWSA-N. The full InChI is InChI=1S/C20H14N2O4S/c23-17(15-3-1-2-4-16(15)19(25)26)10-7-13-5-8-14(9-6-13)18(24)22-20-21-11-12-27-20/h1-12H,(H,25,26)(H,21,22,24)/b10-7+.
What are the key properties of 2-[(E)-3-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoyl]benzoic acid?
2-[(E)-3-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoyl]benzoic acid has a molecular weight of 378.41 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoyl]benzoic acid is sourced from PubChem (CID 10452249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).