3-[2-[(4-cyanobenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid

C14H9N3O3S — CID 76907763

IUPAC3-[2-[(4-cyanobenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESN#Cc1ccc(C(=O)Nc2ncc(C=CC(=O)O)s2)cc1
InChIInChI=1S/C14H9N3O3S/c15-7-9-1-3-10(4-2-9)13(20)17-14-16-8-11(21-14)5-6-12(18)19/h1-6,8H,(H,18,19)(H,16,17,20)
InChIKeyURVNWDNCDOWPPX-UHFFFAOYSA-N
MW299.31 g/mol
LogP2.36
Rot. Bonds4

About 3-[2-[(4-cyanobenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid

3-[2-[(4-cyanobenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 76907763) has the molecular formula C14H9N3O3S and a molecular weight of 299.31 g/mol. Its IUPAC name is 3-[2-[(4-cyanobenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(4-cyanobenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID76907763
Molecular FormulaC14H9N3O3S
Molecular Weight299.31 g/mol
Exact Mass299.04
IUPAC Name3-[2-[(4-cyanobenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESN#Cc1ccc(C(=O)Nc2ncc(C=CC(=O)O)s2)cc1
InChIInChI=1S/C14H9N3O3S/c15-7-9-1-3-10(4-2-9)13(20)17-14-16-8-11(21-14)5-6-12(18)19/h1-6,8H,(H,18,19)(H,16,17,20)
InChIKeyURVNWDNCDOWPPX-UHFFFAOYSA-N
XLogP2.36
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 52.36
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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Related Compounds

3-[2-[(4-chlorobenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 76907794
(E)-3-[2-(pyridine-3-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 109374911
3-[2-[(3-methoxybenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 76907447
4-cyano-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 22170568
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-4-cyanobenzamide
CID 60802706
4-chloro-N-(5-formyl-1,3-thiazol-2-yl)benzamide
CID 71423986
(E)-3-[2-(methoxycarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82239051
3-[2-[(2-phenoxyacetyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 76907671
3-[2-[(4-chloro-2-fluorobenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 76907360
N-(5-ethenyl-1,3-thiazol-2-yl)benzamide
CID 123927377
3-[2-(pyrrolidine-1-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 79155683
3-[2-(cyclopentanecarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 54971231

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-cyanobenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(4-cyanobenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid (CID 76907763) is 3-[2-[(4-cyanobenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(4-cyanobenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(4-cyanobenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid is N#Cc1ccc(C(=O)Nc2ncc(C=CC(=O)O)s2)cc1.
What is the InChIKey of 3-[2-[(4-cyanobenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is URVNWDNCDOWPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O3S/c15-7-9-1-3-10(4-2-9)13(20)17-14-16-8-11(21-14)5-6-12(18)19/h1-6,8H,(H,18,19)(H,16,17,20).
What are the key properties of 3-[2-[(4-cyanobenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid?
3-[2-[(4-cyanobenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 299.31 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-cyanobenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 76907763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).