[2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl] (E)-but-2-enoate

C18H17N3O5S — CID 9080759

IUPAC[2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl] (E)-but-2-enoate
SMILESC=CCN(C(=O)COC(=O)/C=C/C)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C18H17N3O5S/c1-3-5-17(23)26-11-16(22)20(10-4-2)18-19-15(12-27-18)13-6-8-14(9-7-13)21(24)25/h3-9,12H,2,10-11H2,1H3/b5-3+
InChIKeyCVIGAPYJKIBSIT-HWKANZROSA-N
MW387.42 g/mol
LogP3.36
Rot. Bonds8

About [2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl] (E)-but-2-enoate

[2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl] (E)-but-2-enoate (PubChem CID 9080759) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is [2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl] (E)-but-2-enoate
PubChem CID9080759
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Name[2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl] (E)-but-2-enoate
SMILESC=CCN(C(=O)COC(=O)/C=C/C)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C18H17N3O5S/c1-3-5-17(23)26-11-16(22)20(10-4-2)18-19-15(12-27-18)13-6-8-14(9-7-13)21(24)25/h3-9,12H,2,10-11H2,1H3/b5-3+
InChIKeyCVIGAPYJKIBSIT-HWKANZROSA-N
XLogP3.36
TPSA102.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

trans-[2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 9230377
N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]but-2-enehydrazide
CID 68911635
furan-2-ylmethyl-methyl-[2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]azanium
CID 8620737
methyl 3-nitro-5-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylcarbamoyl]benzoate
CID 26212430
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(2-nitro-3-pyridinyl)oxy]-N-prop-2-enylacetamide
CID 27968789
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 3-hydroxybenzoate
CID 7483824
2-(3-nitropyrazol-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 47045980
2-(2-methoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 8840087
2-(4-methoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 2675972
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 17498856
ethyl 2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetate
CID 16960560
4-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide
CID 2675971

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl] (E)-but-2-enoate?
The IUPAC name of [2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl] (E)-but-2-enoate (CID 9080759) is [2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl] (E)-but-2-enoate.
What is the SMILES notation for [2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl] (E)-but-2-enoate?
The canonical SMILES for [2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl] (E)-but-2-enoate is C=CCN(C(=O)COC(=O)/C=C/C)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1.
What is the InChIKey of [2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl] (E)-but-2-enoate?
The InChIKey is CVIGAPYJKIBSIT-HWKANZROSA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-3-5-17(23)26-11-16(22)20(10-4-2)18-19-15(12-27-18)13-6-8-14(9-7-13)21(24)25/h3-9,12H,2,10-11H2,1H3/b5-3+.
What are the key properties of [2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl] (E)-but-2-enoate?
[2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl] (E)-but-2-enoate has a molecular weight of 387.42 g/mol, XLogP of 3.36, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl] (E)-but-2-enoate is sourced from PubChem (CID 9080759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).