4-methyl-5-[2-(3-nitroanilino)-1,3-thiazol-4-yl]-1,3-thiazol-2-amine

C13H11N5O2S2 — CID 2867135

IUPAC4-methyl-5-[2-(3-nitroanilino)-1,3-thiazol-4-yl]-1,3-thiazol-2-amine
SMILESCc1nc(N)sc1-c1csc(Nc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H11N5O2S2/c1-7-11(22-12(14)15-7)10-6-21-13(17-10)16-8-3-2-4-9(5-8)18(19)20/h2-6H,1H3,(H2,14,15)(H,16,17)
InChIKeyNBNNWRUKIZZCNX-UHFFFAOYSA-N
MW333.40 g/mol
LogP3.81
Rot. Bonds4

About 4-methyl-5-[2-(3-nitroanilino)-1,3-thiazol-4-yl]-1,3-thiazol-2-amine

4-methyl-5-[2-(3-nitroanilino)-1,3-thiazol-4-yl]-1,3-thiazol-2-amine (PubChem CID 2867135) has the molecular formula C13H11N5O2S2 and a molecular weight of 333.40 g/mol. Its IUPAC name is 4-methyl-5-[2-(3-nitroanilino)-1,3-thiazol-4-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-methyl-5-[2-(3-nitroanilino)-1,3-thiazol-4-yl]-1,3-thiazol-2-amine
PubChem CID2867135
Molecular FormulaC13H11N5O2S2
Molecular Weight333.40 g/mol
Exact Mass333.04
IUPAC Name4-methyl-5-[2-(3-nitroanilino)-1,3-thiazol-4-yl]-1,3-thiazol-2-amine
SMILESCc1nc(N)sc1-c1csc(Nc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H11N5O2S2/c1-7-11(22-12(14)15-7)10-6-21-13(17-10)16-8-3-2-4-9(5-8)18(19)20/h2-6H,1H3,(H2,14,15)(H,16,17)
InChIKeyNBNNWRUKIZZCNX-UHFFFAOYSA-N
XLogP3.81
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazole_amine_A(4)', '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-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]phenol
CID 2866860
4-(2,4-dichlorophenyl)-N-(3-nitrophenyl)-1,3-thiazol-2-amine
CID 1340336
2-[4-methyl-5-[2-(4-nitroanilino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]guanidine
CID 24830655
3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzamide
CID 71478317
1-N-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-4-N,4-N-dimethylbenzene-1,4-diamine;hydrobromide
CID 2877428
carbanide;ethane;iron;4-(3-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 156795672
4-methyl-2-(3-methylanilino)-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide
CID 23791669
3-[4-methyl-2-(3-nitroanilino)-1,3-thiazol-5-yl]propanoic acid
CID 94777040
N-[4-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenyl]-4-nitrobenzamide
CID 3954610
4-(2-methylphenyl)-N-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 135223031
N-[4-methyl-5-[2-(3-methylsulfonylanilino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]acetamide
CID 11258329
sodium;1-(2-amino-4-methyl-1,3-thiazol-5-yl)-2-bromoethanone;4-methyl-5-[2-(4-nitroanilino)-1,3-thiazol-4-yl]-1,3-thiazol-2-amine;(4-nitrophenyl)thiourea;oxolane;hydroxide
CID 167667125

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[2-(3-nitroanilino)-1,3-thiazol-4-yl]-1,3-thiazol-2-amine?
The IUPAC name of 4-methyl-5-[2-(3-nitroanilino)-1,3-thiazol-4-yl]-1,3-thiazol-2-amine (CID 2867135) is 4-methyl-5-[2-(3-nitroanilino)-1,3-thiazol-4-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-methyl-5-[2-(3-nitroanilino)-1,3-thiazol-4-yl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-methyl-5-[2-(3-nitroanilino)-1,3-thiazol-4-yl]-1,3-thiazol-2-amine is Cc1nc(N)sc1-c1csc(Nc2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 4-methyl-5-[2-(3-nitroanilino)-1,3-thiazol-4-yl]-1,3-thiazol-2-amine?
The InChIKey is NBNNWRUKIZZCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2S2/c1-7-11(22-12(14)15-7)10-6-21-13(17-10)16-8-3-2-4-9(5-8)18(19)20/h2-6H,1H3,(H2,14,15)(H,16,17).
What are the key properties of 4-methyl-5-[2-(3-nitroanilino)-1,3-thiazol-4-yl]-1,3-thiazol-2-amine?
4-methyl-5-[2-(3-nitroanilino)-1,3-thiazol-4-yl]-1,3-thiazol-2-amine has a molecular weight of 333.40 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[2-(3-nitroanilino)-1,3-thiazol-4-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 2867135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).