ethyl 4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]-1,3-thiazole-5-carboxylate

C16H16N2O3S — CID 681702

IUPACethyl 4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)/C=C/c2ccccc2)nc1C
InChIInChI=1S/C16H16N2O3S/c1-3-21-15(20)14-11(2)17-16(22-14)18-13(19)10-9-12-7-5-4-6-8-12/h4-10H,3H2,1-2H3,(H,17,18,19)/b10-9+
InChIKeyPUFZZKLHPYHZSA-MDZDMXLPSA-N
MW316.38 g/mol
LogP3.28
Rot. Bonds5

About ethyl 4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 681702) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID681702
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Nameethyl 4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)/C=C/c2ccccc2)nc1C
InChIInChI=1S/C16H16N2O3S/c1-3-21-15(20)14-11(2)17-16(22-14)18-13(19)10-9-12-7-5-4-6-8-12/h4-10H,3H2,1-2H3,(H,17,18,19)/b10-9+
InChIKeyPUFZZKLHPYHZSA-MDZDMXLPSA-N
XLogP3.28
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ethyl 4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]-1,3-thiazole-5-carboxylate (CID 681702) is ethyl 4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)/C=C/c2ccccc2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is PUFZZKLHPYHZSA-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-3-21-15(20)14-11(2)17-16(22-14)18-13(19)10-9-12-7-5-4-6-8-12/h4-10H,3H2,1-2H3,(H,17,18,19)/b10-9+.
What are the key properties of ethyl 4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 316.38 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 681702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).