N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-nitro-N-prop-2-enylcyclopropane-1-carboxamide

C16H13Cl2N3O3S — CID 55772503

IUPACN-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-nitro-N-prop-2-enylcyclopropane-1-carboxamide
SMILESC=CCN(C(=O)C1CC1[N+](=O)[O-])c1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C16H13Cl2N3O3S/c1-2-5-20(15(22)10-7-14(10)21(23)24)16-19-13(8-25-16)9-3-4-11(17)12(18)6-9/h2-4,6,8,10,14H,1,5,7H2
InChIKeyUXSUHLJDFAEYNQ-UHFFFAOYSA-N
MW398.27 g/mol
LogP4.30
Rot. Bonds6

About N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-nitro-N-prop-2-enylcyclopropane-1-carboxamide

N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-nitro-N-prop-2-enylcyclopropane-1-carboxamide (PubChem CID 55772503) has the molecular formula C16H13Cl2N3O3S and a molecular weight of 398.27 g/mol. Its IUPAC name is N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-nitro-N-prop-2-enylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-nitro-N-prop-2-enylcyclopropane-1-carboxamide
PubChem CID55772503
Molecular FormulaC16H13Cl2N3O3S
Molecular Weight398.27 g/mol
Exact Mass397.01
IUPAC NameN-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-nitro-N-prop-2-enylcyclopropane-1-carboxamide
SMILESC=CCN(C(=O)C1CC1[N+](=O)[O-])c1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C16H13Cl2N3O3S/c1-2-5-20(15(22)10-7-14(10)21(23)24)16-19-13(8-25-16)9-3-4-11(17)12(18)6-9/h2-4,6,8,10,14H,1,5,7H2
InChIKeyUXSUHLJDFAEYNQ-UHFFFAOYSA-N
XLogP4.30
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.27
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-(2,2-dimethylpropanoyl)-N-prop-2-enylpiperidine-4-carboxamide
CID 33337361
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(2-nitro-3-pyridinyl)oxy]-N-prop-2-enylacetamide
CID 27968789
N-[3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 55539128
(1R,2R,4S)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98180033
trans-[2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 9230377
3-acetamido-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-N-prop-2-enyl-3-thiophen-2-ylpropanamide
CID 55491633
1-benzyl-5-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylpyrrolidine-3-carboxamide
CID 18079930
1-acetyl-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-N-prop-2-enylpiperidine-4-carboxamide
CID 39951775
N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide
CID 2675968
2-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]-methylamino]acetic acid
CID 11504113
4,5-dichloro-1-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylpyrrole-2-carboxamide
CID 55600754
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 N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-nitro-N-prop-2-enylcyclopropane-1-carboxamide?
The IUPAC name of N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-nitro-N-prop-2-enylcyclopropane-1-carboxamide (CID 55772503) is N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-nitro-N-prop-2-enylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-nitro-N-prop-2-enylcyclopropane-1-carboxamide?
The canonical SMILES for N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-nitro-N-prop-2-enylcyclopropane-1-carboxamide is C=CCN(C(=O)C1CC1[N+](=O)[O-])c1nc(-c2ccc(Cl)c(Cl)c2)cs1.
What is the InChIKey of N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-nitro-N-prop-2-enylcyclopropane-1-carboxamide?
The InChIKey is UXSUHLJDFAEYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3O3S/c1-2-5-20(15(22)10-7-14(10)21(23)24)16-19-13(8-25-16)9-3-4-11(17)12(18)6-9/h2-4,6,8,10,14H,1,5,7H2.
What are the key properties of N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-nitro-N-prop-2-enylcyclopropane-1-carboxamide?
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-nitro-N-prop-2-enylcyclopropane-1-carboxamide has a molecular weight of 398.27 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-nitro-N-prop-2-enylcyclopropane-1-carboxamide is sourced from PubChem (CID 55772503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).