3-[2-[[2-(2-methylphenyl)acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid

C15H14N2O3S — CID 76907831

IUPAC3-[2-[[2-(2-methylphenyl)acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCc1ccccc1CC(=O)Nc1ncc(C=CC(=O)O)s1
InChIInChI=1S/C15H14N2O3S/c1-10-4-2-3-5-11(10)8-13(18)17-15-16-9-12(21-15)6-7-14(19)20/h2-7,9H,8H2,1H3,(H,19,20)(H,16,17,18)
InChIKeyGLBMGTUDSZSANC-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.73
Rot. Bonds5

About 3-[2-[[2-(2-methylphenyl)acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid

3-[2-[[2-(2-methylphenyl)acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 76907831) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 3-[2-[[2-(2-methylphenyl)acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[[2-(2-methylphenyl)acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID76907831
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name3-[2-[[2-(2-methylphenyl)acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCc1ccccc1CC(=O)Nc1ncc(C=CC(=O)O)s1
InChIInChI=1S/C15H14N2O3S/c1-10-4-2-3-5-11(10)8-13(18)17-15-16-9-12(21-15)6-7-14(19)20/h2-7,9H,8H2,1H3,(H,19,20)(H,16,17,18)
InChIKeyGLBMGTUDSZSANC-UHFFFAOYSA-N
XLogP2.73
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[2-[[2-(2-methylphenyl)acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[[2-(2-methylphenyl)acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid (CID 76907831) is 3-[2-[[2-(2-methylphenyl)acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[[2-(2-methylphenyl)acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[[2-(2-methylphenyl)acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid is Cc1ccccc1CC(=O)Nc1ncc(C=CC(=O)O)s1.
What is the InChIKey of 3-[2-[[2-(2-methylphenyl)acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is GLBMGTUDSZSANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-10-4-2-3-5-11(10)8-13(18)17-15-16-9-12(21-15)6-7-14(19)20/h2-7,9H,8H2,1H3,(H,19,20)(H,16,17,18).
What are the key properties of 3-[2-[[2-(2-methylphenyl)acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid?
3-[2-[[2-(2-methylphenyl)acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 302.36 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-(2-methylphenyl)acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 76907831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).