trans-[2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate

C19H19N3O5S — CID 9230377

IUPACtrans-[2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
SMILESC=CCN(C(=O)COC(=O)[C@@H]1C[C@H]1C)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C19H19N3O5S/c1-3-8-21(17(23)10-27-18(24)15-9-12(15)2)19-20-16(11-28-19)13-4-6-14(7-5-13)22(25)26/h3-7,11-12,15H,1,8-10H2,2H3/t12-,15-/m1/s1
InChIKeyBMJORUINCGWQOR-IUODEOHRSA-N
MW401.44 g/mol
LogP3.44
Rot. Bonds8

About trans-[2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate

trans-[2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate (PubChem CID 9230377) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is trans-[2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
PubChem CID9230377
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Nametrans-[2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
SMILESC=CCN(C(=O)COC(=O)[C@@H]1C[C@H]1C)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C19H19N3O5S/c1-3-8-21(17(23)10-27-18(24)15-9-12(15)2)19-20-16(11-28-19)13-4-6-14(7-5-13)22(25)26/h3-7,11-12,15H,1,8-10H2,2H3/t12-,15-/m1/s1
InChIKeyBMJORUINCGWQOR-IUODEOHRSA-N
XLogP3.44
TPSA102.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

[2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl] (E)-but-2-enoate
CID 9080759
furan-2-ylmethyl-methyl-[2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]azanium
CID 8620737
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-nitro-N-prop-2-enylcyclopropane-1-carboxamide
CID 55772503
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
N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]but-2-enehydrazide
CID 68911635
2-(2-methoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 8840087
O-ethyl [2-[[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylmethanethioate
CID 3930109
3-[(2-methylcyclopropanecarbonyl)amino]-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide
CID 55666595
2-(4-methoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 2675972

Frequently Asked Questions

What is the IUPAC name of trans-[2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of trans-[2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate (CID 9230377) is trans-[2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate is C=CCN(C(=O)COC(=O)[C@@H]1C[C@H]1C)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1.
What is the InChIKey of trans-[2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The InChIKey is BMJORUINCGWQOR-IUODEOHRSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-3-8-21(17(23)10-27-18(24)15-9-12(15)2)19-20-16(11-28-19)13-4-6-14(7-5-13)22(25)26/h3-7,11-12,15H,1,8-10H2,2H3/t12-,15-/m1/s1.
What are the key properties of trans-[2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
trans-[2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate has a molecular weight of 401.44 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 9230377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).