ethyl 4-phenyl-2-(prop-2-enoylamino)-1,3-thiazole-5-carboxylate

C15H14N2O3S — CID 155526467

IUPACethyl 4-phenyl-2-(prop-2-enoylamino)-1,3-thiazole-5-carboxylate
SMILESC=CC(=O)Nc1nc(-c2ccccc2)c(C(=O)OCC)s1
InChIInChI=1S/C15H14N2O3S/c1-3-11(18)16-15-17-12(10-8-6-5-7-9-10)13(21-15)14(19)20-4-2/h3,5-9H,1,4H2,2H3,(H,16,17,18)
InChIKeyVCOZFRORJWHJJQ-UHFFFAOYSA-N
MW302.36 g/mol
LogP3.11
Rot. Bonds5

About ethyl 4-phenyl-2-(prop-2-enoylamino)-1,3-thiazole-5-carboxylate

ethyl 4-phenyl-2-(prop-2-enoylamino)-1,3-thiazole-5-carboxylate (PubChem CID 155526467) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is ethyl 4-phenyl-2-(prop-2-enoylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-phenyl-2-(prop-2-enoylamino)-1,3-thiazole-5-carboxylate
PubChem CID155526467
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Nameethyl 4-phenyl-2-(prop-2-enoylamino)-1,3-thiazole-5-carboxylate
SMILESC=CC(=O)Nc1nc(-c2ccccc2)c(C(=O)OCC)s1
InChIInChI=1S/C15H14N2O3S/c1-3-11(18)16-15-17-12(10-8-6-5-7-9-10)13(21-15)14(19)20-4-2/h3,5-9H,1,4H2,2H3,(H,16,17,18)
InChIKeyVCOZFRORJWHJJQ-UHFFFAOYSA-N
XLogP3.11
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 53.11
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-phenyl-2-(prop-2-enoylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-phenyl-2-(prop-2-enoylamino)-1,3-thiazole-5-carboxylate (CID 155526467) is ethyl 4-phenyl-2-(prop-2-enoylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-phenyl-2-(prop-2-enoylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-phenyl-2-(prop-2-enoylamino)-1,3-thiazole-5-carboxylate is C=CC(=O)Nc1nc(-c2ccccc2)c(C(=O)OCC)s1.
What is the InChIKey of ethyl 4-phenyl-2-(prop-2-enoylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is VCOZFRORJWHJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-3-11(18)16-15-17-12(10-8-6-5-7-9-10)13(21-15)14(19)20-4-2/h3,5-9H,1,4H2,2H3,(H,16,17,18).
What are the key properties of ethyl 4-phenyl-2-(prop-2-enoylamino)-1,3-thiazole-5-carboxylate?
ethyl 4-phenyl-2-(prop-2-enoylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 302.36 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-phenyl-2-(prop-2-enoylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 155526467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).