2-(2-aminoethyl)-N-(3-chloro-4-nitrophenyl)-1,3-thiazole-4-carboxamide

C12H11ClN4O3S — CID 82865758

IUPAC2-(2-aminoethyl)-N-(3-chloro-4-nitrophenyl)-1,3-thiazole-4-carboxamide
SMILESNCCc1nc(C(=O)Nc2ccc([N+](=O)[O-])c(Cl)c2)cs1
InChIInChI=1S/C12H11ClN4O3S/c13-8-5-7(1-2-10(8)17(19)20)15-12(18)9-6-21-11(16-9)3-4-14/h1-2,5-6H,3-4,14H2,(H,15,18)
InChIKeyXGUPILUQHMHTSJ-UHFFFAOYSA-N
MW326.77 g/mol
LogP2.46
Rot. Bonds5

About 2-(2-aminoethyl)-N-(3-chloro-4-nitrophenyl)-1,3-thiazole-4-carboxamide

2-(2-aminoethyl)-N-(3-chloro-4-nitrophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 82865758) has the molecular formula C12H11ClN4O3S and a molecular weight of 326.77 g/mol. Its IUPAC name is 2-(2-aminoethyl)-N-(3-chloro-4-nitrophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(2-aminoethyl)-N-(3-chloro-4-nitrophenyl)-1,3-thiazole-4-carboxamide
PubChem CID82865758
Molecular FormulaC12H11ClN4O3S
Molecular Weight326.77 g/mol
Exact Mass326.02
IUPAC Name2-(2-aminoethyl)-N-(3-chloro-4-nitrophenyl)-1,3-thiazole-4-carboxamide
SMILESNCCc1nc(C(=O)Nc2ccc([N+](=O)[O-])c(Cl)c2)cs1
InChIInChI=1S/C12H11ClN4O3S/c13-8-5-7(1-2-10(8)17(19)20)15-12(18)9-6-21-11(16-9)3-4-14/h1-2,5-6H,3-4,14H2,(H,15,18)
InChIKeyXGUPILUQHMHTSJ-UHFFFAOYSA-N
XLogP2.46
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.77
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminoethyl)-N-(4-chloro-3-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 66388298
2-(2-aminoethyl)-N-(3-chloro-4-propan-2-yloxyphenyl)-1,3-thiazole-4-carboxamide
CID 120621387
2-(2-aminoethyl)-N-[3-chloro-4-(2-methylpropoxy)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120621378
4-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-2-fluorobenzoic acid
CID 107795142
2-(2-aminoethyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 120619249
2-(2-aminoethyl)-N-(1H-indazol-6-yl)-1,3-thiazole-4-carboxamide
CID 66390803
2-(2-aminoethyl)-N-(4-fluoro-3-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 114839656
2-(2-aminoethyl)-N-[4-(dimethylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide
CID 120617738
2-(2-aminoethyl)-N-[3-[methyl(propan-2-yl)amino]phenyl]-1,3-thiazole-4-carboxamide
CID 120646629
2-(2-aminoethyl)-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-1,3-thiazole-4-carboxamide
CID 120622378
2-(2-aminoethyl)-N-(3,4-dipropoxyphenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120617100
2-(2-aminoethyl)-N-[3-(tert-butylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120621017

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-N-(3-chloro-4-nitrophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(2-aminoethyl)-N-(3-chloro-4-nitrophenyl)-1,3-thiazole-4-carboxamide (CID 82865758) is 2-(2-aminoethyl)-N-(3-chloro-4-nitrophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(2-aminoethyl)-N-(3-chloro-4-nitrophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(2-aminoethyl)-N-(3-chloro-4-nitrophenyl)-1,3-thiazole-4-carboxamide is NCCc1nc(C(=O)Nc2ccc([N+](=O)[O-])c(Cl)c2)cs1.
What is the InChIKey of 2-(2-aminoethyl)-N-(3-chloro-4-nitrophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is XGUPILUQHMHTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3S/c13-8-5-7(1-2-10(8)17(19)20)15-12(18)9-6-21-11(16-9)3-4-14/h1-2,5-6H,3-4,14H2,(H,15,18).
What are the key properties of 2-(2-aminoethyl)-N-(3-chloro-4-nitrophenyl)-1,3-thiazole-4-carboxamide?
2-(2-aminoethyl)-N-(3-chloro-4-nitrophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 326.77 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-N-(3-chloro-4-nitrophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 82865758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).