ethyl 2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-1,3-thiazole-4-carboxylate

C13H13N3O3S2 — CID 51310252

IUPACethyl 2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)/C=C/c2csc(C)n2)n1
InChIInChI=1S/C13H13N3O3S2/c1-3-19-12(18)10-7-21-13(15-10)16-11(17)5-4-9-6-20-8(2)14-9/h4-7H,3H2,1-2H3,(H,15,16,17)/b5-4+
InChIKeyIYYGLVGHGIQVBJ-SNAWJCMRSA-N
MW323.40 g/mol
LogP2.74
Rot. Bonds5

About ethyl 2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-1,3-thiazole-4-carboxylate

ethyl 2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 51310252) has the molecular formula C13H13N3O3S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID51310252
Molecular FormulaC13H13N3O3S2
Molecular Weight323.40 g/mol
Exact Mass323.04
IUPAC Nameethyl 2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)/C=C/c2csc(C)n2)n1
InChIInChI=1S/C13H13N3O3S2/c1-3-19-12(18)10-7-21-13(15-10)16-11(17)5-4-9-6-20-8(2)14-9/h4-7H,3H2,1-2H3,(H,15,16,17)/b5-4+
InChIKeyIYYGLVGHGIQVBJ-SNAWJCMRSA-N
XLogP2.74
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4,5-dimethyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 16582911
ethyl 2-[[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-1,3-thiazole-4-carboxylate
CID 51146281
ethyl 2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 59799123
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 47141240
ethyl N-[4-methyl-1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentan-2-yl]carbamate
CID 55673792
(E)-N-hydroxy-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 131237074
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)prop-2-enamide
CID 16582919
(E)-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 16592845
ethyl 2-(2-chloropropanoylamino)-1,3-thiazole-4-carboxylate
CID 10515652
(E)-N-(2-methoxyethoxy)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 79673967
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-propan-2-ylprop-2-enamide
CID 47140362
(2R)-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]butanoic acid
CID 79022664

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-1,3-thiazole-4-carboxylate (CID 51310252) is ethyl 2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=O)/C=C/c2csc(C)n2)n1.
What is the InChIKey of ethyl 2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is IYYGLVGHGIQVBJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H13N3O3S2/c1-3-19-12(18)10-7-21-13(15-10)16-11(17)5-4-9-6-20-8(2)14-9/h4-7H,3H2,1-2H3,(H,15,16,17)/b5-4+.
What are the key properties of ethyl 2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 323.40 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 51310252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).