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

C17H13FN4O3S — CID 30142383

IUPAC2-(4-fluoroanilino)-4-methyl-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ccc(F)cc2)sc1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13FN4O3S/c1-10-15(16(23)20-13-3-2-4-14(9-13)22(24)25)26-17(19-10)21-12-7-5-11(18)6-8-12/h2-9H,1H3,(H,19,21)(H,20,23)
InChIKeyPUQSNXXBNRVZDT-UHFFFAOYSA-N
MW372.38 g/mol
LogP4.49
Rot. Bonds5

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

2-(4-fluoroanilino)-4-methyl-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide (PubChem CID 30142383) has the molecular formula C17H13FN4O3S and a molecular weight of 372.38 g/mol. Its IUPAC name is 2-(4-fluoroanilino)-4-methyl-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(4-fluoroanilino)-4-methyl-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide
PubChem CID30142383
Molecular FormulaC17H13FN4O3S
Molecular Weight372.38 g/mol
Exact Mass372.07
IUPAC Name2-(4-fluoroanilino)-4-methyl-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ccc(F)cc2)sc1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13FN4O3S/c1-10-15(16(23)20-13-3-2-4-14(9-13)22(24)25)26-17(19-10)21-12-7-5-11(18)6-8-12/h2-9H,1H3,(H,19,21)(H,20,23)
InChIKeyPUQSNXXBNRVZDT-UHFFFAOYSA-N
XLogP4.49
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 54.49
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-nitrophenyl)-1,3-thiazole-5-carboxamide
CID 23791669
2-(4-fluoroanilino)-N-(3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 30142312
2-(4-fluoroanilino)-4-methyl-N-(3-methylsulfanylphenyl)-1,3-thiazole-5-carboxamide
CID 30142360
2-(4-fluoroanilino)-4-methyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 30142300
4-methyl-2-(4-methylanilino)-N-(3-methylphenyl)-1,3-thiazole-5-carboxamide
CID 53152942
N-(3,4-difluorophenyl)-2-(3-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxamide
CID 53152907
4-methyl-2-(3-methylanilino)-N-(3-methylphenyl)-1,3-thiazole-5-carboxamide
CID 53152765
2-(4-fluoroanilino)-4-methyl-N-(4-propan-2-ylphenyl)-1,3-thiazole-5-carboxamide
CID 30142215
N-(4-bromo-3-methylphenyl)-2-(3-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxamide
CID 53152926
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoroanilino)-4-methyl-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(4-fluoroanilino)-4-methyl-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide (CID 30142383) is 2-(4-fluoroanilino)-4-methyl-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(4-fluoroanilino)-4-methyl-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(4-fluoroanilino)-4-methyl-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ccc(F)cc2)sc1C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-fluoroanilino)-4-methyl-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide?
The InChIKey is PUQSNXXBNRVZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O3S/c1-10-15(16(23)20-13-3-2-4-14(9-13)22(24)25)26-17(19-10)21-12-7-5-11(18)6-8-12/h2-9H,1H3,(H,19,21)(H,20,23).
What are the key properties of 2-(4-fluoroanilino)-4-methyl-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide?
2-(4-fluoroanilino)-4-methyl-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 372.38 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoroanilino)-4-methyl-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 30142383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).