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

C16H16N2O3S — CID 896151

IUPACmethyl 4-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)/C=C/c2ccc(C)cc2)nc1C
InChIInChI=1S/C16H16N2O3S/c1-10-4-6-12(7-5-10)8-9-13(19)18-16-17-11(2)14(22-16)15(20)21-3/h4-9H,1-3H3,(H,17,18,19)/b9-8+
InChIKeyZXAMSFZWDMRUQP-CMDGGOBGSA-N
MW316.38 g/mol
LogP3.20
Rot. Bonds4

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

methyl 4-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 896151) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is methyl 4-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID896151
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Namemethyl 4-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)/C=C/c2ccc(C)cc2)nc1C
InChIInChI=1S/C16H16N2O3S/c1-10-4-6-12(7-5-10)8-9-13(19)18-16-17-11(2)14(22-16)15(20)21-3/h4-9H,1-3H3,(H,17,18,19)/b9-8+
InChIKeyZXAMSFZWDMRUQP-CMDGGOBGSA-N
XLogP3.20
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.20
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 methyl 4-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-1,3-thiazole-5-carboxylate (CID 896151) is methyl 4-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(=O)/C=C/c2ccc(C)cc2)nc1C.
What is the InChIKey of methyl 4-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is ZXAMSFZWDMRUQP-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-10-4-6-12(7-5-10)8-9-13(19)18-16-17-11(2)14(22-16)15(20)21-3/h4-9H,1-3H3,(H,17,18,19)/b9-8+.
What are the key properties of methyl 4-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-1,3-thiazole-5-carboxylate?
methyl 4-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 316.38 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 896151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).