N-[2-(2-chlorophenyl)ethyl]-N-methyl-5-nitro-1,3-thiazol-2-amine

C12H12ClN3O2S — CID 95561246

IUPACN-[2-(2-chlorophenyl)ethyl]-N-methyl-5-nitro-1,3-thiazol-2-amine
SMILESCN(CCc1ccccc1Cl)c1ncc([N+](=O)[O-])s1
InChIInChI=1S/C12H12ClN3O2S/c1-15(12-14-8-11(19-12)16(17)18)7-6-9-4-2-3-5-10(9)13/h2-5,8H,6-7H2,1H3
InChIKeyUHQQNDBVXZCBJZ-UHFFFAOYSA-N
MW297.77 g/mol
LogP3.38
Rot. Bonds5

About N-[2-(2-chlorophenyl)ethyl]-N-methyl-5-nitro-1,3-thiazol-2-amine

N-[2-(2-chlorophenyl)ethyl]-N-methyl-5-nitro-1,3-thiazol-2-amine (PubChem CID 95561246) has the molecular formula C12H12ClN3O2S and a molecular weight of 297.77 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)ethyl]-N-methyl-5-nitro-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)ethyl]-N-methyl-5-nitro-1,3-thiazol-2-amine
PubChem CID95561246
Molecular FormulaC12H12ClN3O2S
Molecular Weight297.77 g/mol
Exact Mass297.03
IUPAC NameN-[2-(2-chlorophenyl)ethyl]-N-methyl-5-nitro-1,3-thiazol-2-amine
SMILESCN(CCc1ccccc1Cl)c1ncc([N+](=O)[O-])s1
InChIInChI=1S/C12H12ClN3O2S/c1-15(12-14-8-11(19-12)16(17)18)7-6-9-4-2-3-5-10(9)13/h2-5,8H,6-7H2,1H3
InChIKeyUHQQNDBVXZCBJZ-UHFFFAOYSA-N
XLogP3.38
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.77
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)ethyl]-N-methyl-5-nitro-1,3-thiazol-2-amine?
The IUPAC name of N-[2-(2-chlorophenyl)ethyl]-N-methyl-5-nitro-1,3-thiazol-2-amine (CID 95561246) is N-[2-(2-chlorophenyl)ethyl]-N-methyl-5-nitro-1,3-thiazol-2-amine.
What is the SMILES notation for N-[2-(2-chlorophenyl)ethyl]-N-methyl-5-nitro-1,3-thiazol-2-amine?
The canonical SMILES for N-[2-(2-chlorophenyl)ethyl]-N-methyl-5-nitro-1,3-thiazol-2-amine is CN(CCc1ccccc1Cl)c1ncc([N+](=O)[O-])s1.
What is the InChIKey of N-[2-(2-chlorophenyl)ethyl]-N-methyl-5-nitro-1,3-thiazol-2-amine?
The InChIKey is UHQQNDBVXZCBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2S/c1-15(12-14-8-11(19-12)16(17)18)7-6-9-4-2-3-5-10(9)13/h2-5,8H,6-7H2,1H3.
What are the key properties of N-[2-(2-chlorophenyl)ethyl]-N-methyl-5-nitro-1,3-thiazol-2-amine?
N-[2-(2-chlorophenyl)ethyl]-N-methyl-5-nitro-1,3-thiazol-2-amine has a molecular weight of 297.77 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)ethyl]-N-methyl-5-nitro-1,3-thiazol-2-amine is sourced from PubChem (CID 95561246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).