ethyl 2-[(2-cyanoacetyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate

C15H13N3O3S — CID 110444905

IUPACethyl 2-[(2-cyanoacetyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CC#N)nc1-c1ccccc1
InChIInChI=1S/C15H13N3O3S/c1-2-21-14(20)13-12(10-6-4-3-5-7-10)18-15(22-13)17-11(19)8-9-16/h3-7H,2,8H2,1H3,(H,17,18,19)
InChIKeyHMBFVIIPXNFSPO-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.84
Rot. Bonds5

About ethyl 2-[(2-cyanoacetyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate

ethyl 2-[(2-cyanoacetyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 110444905) has the molecular formula C15H13N3O3S and a molecular weight of 315.35 g/mol. Its IUPAC name is ethyl 2-[(2-cyanoacetyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-cyanoacetyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID110444905
Molecular FormulaC15H13N3O3S
Molecular Weight315.35 g/mol
Exact Mass315.07
IUPAC Nameethyl 2-[(2-cyanoacetyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CC#N)nc1-c1ccccc1
InChIInChI=1S/C15H13N3O3S/c1-2-21-14(20)13-12(10-6-4-3-5-7-10)18-15(22-13)17-11(19)8-9-16/h3-7H,2,8H2,1H3,(H,17,18,19)
InChIKeyHMBFVIIPXNFSPO-UHFFFAOYSA-N
XLogP2.84
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[2-(methylamino)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate;hydrochloride
CID 120703572
4-[(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
CID 752797
2-cyano-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide
CID 19173139
ethyl 2-[[2-(4-methylphenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566775
ethyl 2-(3-benzamidopropanoylamino)-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566727
2-cyano-N-[5-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-yl]acetamide
CID 146189979
ethyl 2-[[2-(4-fluorophenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 7597186
ethyl 2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16575050
ethyl 2-[(4-tert-butylbenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 1311883
ethyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566735
ethyl 2-[(4-methylsulfanylbenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 7565328
ethyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 7546098

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-cyanoacetyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(2-cyanoacetyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate (CID 110444905) is ethyl 2-[(2-cyanoacetyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(2-cyanoacetyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(2-cyanoacetyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CC#N)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-[(2-cyanoacetyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is HMBFVIIPXNFSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3S/c1-2-21-14(20)13-12(10-6-4-3-5-7-10)18-15(22-13)17-11(19)8-9-16/h3-7H,2,8H2,1H3,(H,17,18,19).
What are the key properties of ethyl 2-[(2-cyanoacetyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate?
ethyl 2-[(2-cyanoacetyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 315.35 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-cyanoacetyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 110444905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).