4-(4-aminophenyl)-N-(2-methyl-5-nitrophenyl)-1,3-thiazol-2-amine

C16H14N4O2S — CID 82028308

IUPAC4-(4-aminophenyl)-N-(2-methyl-5-nitrophenyl)-1,3-thiazol-2-amine
SMILESCc1ccc([N+](=O)[O-])cc1Nc1nc(-c2ccc(N)cc2)cs1
InChIInChI=1S/C16H14N4O2S/c1-10-2-7-13(20(21)22)8-14(10)18-16-19-15(9-23-16)11-3-5-12(17)6-4-11/h2-9H,17H2,1H3,(H,18,19)
InChIKeyNREORCMLYHDIFK-UHFFFAOYSA-N
MW326.38 g/mol
LogP4.35
Rot. Bonds4

About 4-(4-aminophenyl)-N-(2-methyl-5-nitrophenyl)-1,3-thiazol-2-amine

4-(4-aminophenyl)-N-(2-methyl-5-nitrophenyl)-1,3-thiazol-2-amine (PubChem CID 82028308) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 4-(4-aminophenyl)-N-(2-methyl-5-nitrophenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(4-aminophenyl)-N-(2-methyl-5-nitrophenyl)-1,3-thiazol-2-amine
PubChem CID82028308
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name4-(4-aminophenyl)-N-(2-methyl-5-nitrophenyl)-1,3-thiazol-2-amine
SMILESCc1ccc([N+](=O)[O-])cc1Nc1nc(-c2ccc(N)cc2)cs1
InChIInChI=1S/C16H14N4O2S/c1-10-2-7-13(20(21)22)8-14(10)18-16-19-15(9-23-16)11-3-5-12(17)6-4-11/h2-9H,17H2,1H3,(H,18,19)
InChIKeyNREORCMLYHDIFK-UHFFFAOYSA-N
XLogP4.35
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

4-methyl-3-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzene-1,3-diamine
CID 82059283
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-(3-chloro-4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 19132871
N-(2-chloro-4-nitrophenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-amine
CID 57406324
4-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine
CID 1075886
N-tert-butyl-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 8963286
4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
CID 90730964
4-methyl-3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzene-1,3-diamine;1,3-thiazol-2-amine
CID 159379452
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 1194542
4-(4-aminophenyl)-N-(2,5-dichlorophenyl)-1,3-thiazol-2-amine
CID 810304
N-methyl-4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-amine
CID 9011754
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide
CID 4091155

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)-N-(2-methyl-5-nitrophenyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-(4-aminophenyl)-N-(2-methyl-5-nitrophenyl)-1,3-thiazol-2-amine (CID 82028308) is 4-(4-aminophenyl)-N-(2-methyl-5-nitrophenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(4-aminophenyl)-N-(2-methyl-5-nitrophenyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-(4-aminophenyl)-N-(2-methyl-5-nitrophenyl)-1,3-thiazol-2-amine is Cc1ccc([N+](=O)[O-])cc1Nc1nc(-c2ccc(N)cc2)cs1.
What is the InChIKey of 4-(4-aminophenyl)-N-(2-methyl-5-nitrophenyl)-1,3-thiazol-2-amine?
The InChIKey is NREORCMLYHDIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S/c1-10-2-7-13(20(21)22)8-14(10)18-16-19-15(9-23-16)11-3-5-12(17)6-4-11/h2-9H,17H2,1H3,(H,18,19).
What are the key properties of 4-(4-aminophenyl)-N-(2-methyl-5-nitrophenyl)-1,3-thiazol-2-amine?
4-(4-aminophenyl)-N-(2-methyl-5-nitrophenyl)-1,3-thiazol-2-amine has a molecular weight of 326.38 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)-N-(2-methyl-5-nitrophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 82028308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).