[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

C16H15N3O5S — CID 24817885

IUPAC[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCC(=O)c2ccc(C)c([N+](=O)[O-])c2)cs1
InChIInChI=1S/C16H15N3O5S/c1-3-6-17-16-18-12(9-25-16)15(21)24-8-14(20)11-5-4-10(2)13(7-11)19(22)23/h3-5,7,9H,1,6,8H2,2H3,(H,17,18)
InChIKeyMTHQMGVAOUYXOI-UHFFFAOYSA-N
MW361.38 g/mol
LogP3.00
Rot. Bonds8

About [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (PubChem CID 24817885) has the molecular formula C16H15N3O5S and a molecular weight of 361.38 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
PubChem CID24817885
Molecular FormulaC16H15N3O5S
Molecular Weight361.38 g/mol
Exact Mass361.07
IUPAC Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCC(=O)c2ccc(C)c([N+](=O)[O-])c2)cs1
InChIInChI=1S/C16H15N3O5S/c1-3-6-17-16-18-12(9-25-16)15(21)24-8-14(20)11-5-4-10(2)13(7-11)19(22)23/h3-5,7,9H,1,6,8H2,2H3,(H,17,18)
InChIKeyMTHQMGVAOUYXOI-UHFFFAOYSA-N
XLogP3.00
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (CID 24817885) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is C=CCNc1nc(C(=O)OCC(=O)c2ccc(C)c([N+](=O)[O-])c2)cs1.
What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is MTHQMGVAOUYXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5S/c1-3-6-17-16-18-12(9-25-16)15(21)24-8-14(20)11-5-4-10(2)13(7-11)19(22)23/h3-5,7,9H,1,6,8H2,2H3,(H,17,18).
What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 361.38 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 24817885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).