N-(3-chloro-4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-amine

C16H12ClN3O2S — CID 19132871

IUPACN-(3-chloro-4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-amine
SMILESCc1ccc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1Cl
InChIInChI=1S/C16H12ClN3O2S/c1-10-2-5-12(8-14(10)17)18-16-19-15(9-23-16)11-3-6-13(7-4-11)20(21)22/h2-9H,1H3,(H,18,19)
InChIKeyCLVILOVNUDTNOC-UHFFFAOYSA-N
MW345.81 g/mol
LogP5.42
Rot. Bonds4

About N-(3-chloro-4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-amine

N-(3-chloro-4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-amine (PubChem CID 19132871) has the molecular formula C16H12ClN3O2S and a molecular weight of 345.81 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-amine
PubChem CID19132871
Molecular FormulaC16H12ClN3O2S
Molecular Weight345.81 g/mol
Exact Mass345.03
IUPAC NameN-(3-chloro-4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-amine
SMILESCc1ccc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1Cl
InChIInChI=1S/C16H12ClN3O2S/c1-10-2-5-12(8-14(10)17)18-16-19-15(9-23-16)11-3-6-13(7-4-11)20(21)22/h2-9H,1H3,(H,18,19)
InChIKeyCLVILOVNUDTNOC-UHFFFAOYSA-N
XLogP5.42
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.81
LogP ≤ 55.42
H-Bond Donors ≤ 51
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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Related Compounds

N-(3-chloro-4-methylphenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine
CID 2214320
N-(3-chloro-4-methylphenyl)-4-(4-propan-2-ylphenyl)-1,3-thiazol-2-amine
CID 23804659
N-(3-chloro-4-methylphenyl)-4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine;hydrobromide
CID 2859307
N-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 57406503
4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
CID 90730964
N-[4-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenyl]-4-nitrobenzamide
CID 3954610
4-(4-aminophenyl)-N-(2-methyl-5-nitrophenyl)-1,3-thiazol-2-amine
CID 82028308
N-(4-nitrophenyl)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-amine
CID 59088612
4-(2-methylphenyl)-N-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 135223031
4-chloro-N-(3-chloro-4-methylphenyl)-1,3-thiazol-2-amine
CID 83152094
N-(4-nitrophenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine;4-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzene-1,4-diamine
CID 158527700
N-tert-butyl-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 8963286

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-(3-chloro-4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-amine (CID 19132871) is N-(3-chloro-4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-amine is Cc1ccc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
The InChIKey is CLVILOVNUDTNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2S/c1-10-2-5-12(8-14(10)17)18-16-19-15(9-23-16)11-3-6-13(7-4-11)20(21)22/h2-9H,1H3,(H,18,19).
What are the key properties of N-(3-chloro-4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
N-(3-chloro-4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-amine has a molecular weight of 345.81 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 19132871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).