4-methyl-2-(3-methylanilino)-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide

C18H16N4O3S — CID 23791669

IUPAC4-methyl-2-(3-methylanilino)-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide
SMILESCc1cccc(Nc2nc(C)c(C(=O)Nc3cccc([N+](=O)[O-])c3)s2)c1
InChIInChI=1S/C18H16N4O3S/c1-11-5-3-6-13(9-11)21-18-19-12(2)16(26-18)17(23)20-14-7-4-8-15(10-14)22(24)25/h3-10H,1-2H3,(H,19,21)(H,20,23)
InChIKeyWMPPNXXBHMHZAP-UHFFFAOYSA-N
MW368.42 g/mol
LogP4.66
Rot. Bonds5

About 4-methyl-2-(3-methylanilino)-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide

4-methyl-2-(3-methylanilino)-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide (PubChem CID 23791669) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is 4-methyl-2-(3-methylanilino)-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-2-(3-methylanilino)-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide
PubChem CID23791669
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name4-methyl-2-(3-methylanilino)-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide
SMILESCc1cccc(Nc2nc(C)c(C(=O)Nc3cccc([N+](=O)[O-])c3)s2)c1
InChIInChI=1S/C18H16N4O3S/c1-11-5-3-6-13(9-11)21-18-19-12(2)16(26-18)17(23)20-14-7-4-8-15(10-14)22(24)25/h3-10H,1-2H3,(H,19,21)(H,20,23)
InChIKeyWMPPNXXBHMHZAP-UHFFFAOYSA-N
XLogP4.66
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 54.66
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

4-methyl-2-(3-methylanilino)-N-(3-methylphenyl)-1,3-thiazole-5-carboxamide
CID 53152765
2-(4-fluoroanilino)-4-methyl-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide
CID 30142383
4-methyl-2-(4-methylanilino)-N-(3-methylphenyl)-1,3-thiazole-5-carboxamide
CID 53152942
N-(3,5-dimethoxyphenyl)-4-methyl-2-(3-methylanilino)-1,3-thiazole-5-carboxamide
CID 53152783
4-methyl-2-(methylamino)-N-(3-methylphenyl)-1,3-thiazole-5-carboxamide
CID 110386385
N-(3,5-dimethylphenyl)-2-(3-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxamide
CID 53152885
4-methyl-2-(N-methylanilino)-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide
CID 30141715
4-methyl-2-[methyl(methylsulfonyl)amino]-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide
CID 100774035
4-methyl-N-(4-methylphenyl)-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide
CID 16897185
3-[4-methyl-2-(3-nitroanilino)-1,3-thiazol-5-yl]propanoic acid
CID 94777040
N-(3-bromophenyl)-4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide
CID 16897194
4-amino-2-(ethylamino)-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide
CID 171133622

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(3-methylanilino)-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-methyl-2-(3-methylanilino)-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide (CID 23791669) is 4-methyl-2-(3-methylanilino)-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-2-(3-methylanilino)-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-methyl-2-(3-methylanilino)-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide is Cc1cccc(Nc2nc(C)c(C(=O)Nc3cccc([N+](=O)[O-])c3)s2)c1.
What is the InChIKey of 4-methyl-2-(3-methylanilino)-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide?
The InChIKey is WMPPNXXBHMHZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-11-5-3-6-13(9-11)21-18-19-12(2)16(26-18)17(23)20-14-7-4-8-15(10-14)22(24)25/h3-10H,1-2H3,(H,19,21)(H,20,23).
What are the key properties of 4-methyl-2-(3-methylanilino)-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide?
4-methyl-2-(3-methylanilino)-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 368.42 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3-methylanilino)-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 23791669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).