(4-cyanophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

C15H13N3O2S — CID 2480376

IUPAC(4-cyanophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCc2ccc(C#N)cc2)cs1
InChIInChI=1S/C15H13N3O2S/c1-2-7-17-15-18-13(10-21-15)14(19)20-9-12-5-3-11(8-16)4-6-12/h2-6,10H,1,7,9H2,(H,17,18)
InChIKeyMRUGJJKCOIYKFN-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.97
Rot. Bonds6

About (4-cyanophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

(4-cyanophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (PubChem CID 2480376) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
PubChem CID2480376
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name(4-cyanophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCc2ccc(C#N)cc2)cs1
InChIInChI=1S/C15H13N3O2S/c1-2-7-17-15-18-13(10-21-15)14(19)20-9-12-5-3-11(8-16)4-6-12/h2-6,10H,1,7,9H2,(H,17,18)
InChIKeyMRUGJJKCOIYKFN-UHFFFAOYSA-N
XLogP2.97
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-Thiazolecarboxylic acid, 2-((((2-phenylethyl)amino)thioxomethyl)amino)-, ethyl ester
CID 3001113
[1-(4-Methylphenyl)-1-oxopropan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 16273810
Ethyl 4-(benzylamino)-3,5-thiazolecarboxylate
CID 15053550
[2-(4-Fluorophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2706471
Phenacyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2706473
[3-(Dimethylsulfamoyl)phenyl]methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 8892102
(4-Fluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 7469092
(2,3,4,5,6-Pentafluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 16519502
(2,3-Difluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 17468053
(4-Cyano-2-fluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 41911076
(2-Methyl-2-phenylpropyl) 2-acetamido-1,3-thiazole-4-carboxylate
CID 48912047
(2-Chloro-6-fluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2687293

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of (4-cyanophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (CID 2480376) is (4-cyanophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for (4-cyanophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for (4-cyanophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is C=CCNc1nc(C(=O)OCc2ccc(C#N)cc2)cs1.
What is the InChIKey of (4-cyanophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is MRUGJJKCOIYKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-2-7-17-15-18-13(10-21-15)14(19)20-9-12-5-3-11(8-16)4-6-12/h2-6,10H,1,7,9H2,(H,17,18).
What are the key properties of (4-cyanophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
(4-cyanophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 299.36 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 2480376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).