N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-2-oxo-1H-quinoline-4-carboxamide

C20H14N4O4S — CID 55468616

IUPACN-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-2-oxo-1H-quinoline-4-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)c3cc(=O)[nH]c4ccccc34)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H14N4O4S/c1-11-6-7-12(8-17(11)24(27)28)16-10-29-20(22-16)23-19(26)14-9-18(25)21-15-5-3-2-4-13(14)15/h2-10H,1H3,(H,21,25)(H,22,23,26)
InChIKeyQZOGEKIWQYGVAN-UHFFFAOYSA-N
MW406.42 g/mol
LogP4.12
Rot. Bonds4

About N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-2-oxo-1H-quinoline-4-carboxamide

N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-2-oxo-1H-quinoline-4-carboxamide (PubChem CID 55468616) has the molecular formula C20H14N4O4S and a molecular weight of 406.42 g/mol. Its IUPAC name is N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-2-oxo-1H-quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-2-oxo-1H-quinoline-4-carboxamide
PubChem CID55468616
Molecular FormulaC20H14N4O4S
Molecular Weight406.42 g/mol
Exact Mass406.07
IUPAC NameN-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-2-oxo-1H-quinoline-4-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)c3cc(=O)[nH]c4ccccc34)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H14N4O4S/c1-11-6-7-12(8-17(11)24(27)28)16-10-29-20(22-16)23-19(26)14-9-18(25)21-15-5-3-2-4-13(14)15/h2-10H,1H3,(H,21,25)(H,22,23,26)
InChIKeyQZOGEKIWQYGVAN-UHFFFAOYSA-N
XLogP4.12
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 54.12
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

N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-oxo-1H-quinoline-4-carboxamide
CID 7901254
2-oxo-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]-1H-quinoline-4-carboxamide
CID 7901259
2,5-dimethyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]furan-3-carboxamide
CID 134041759
3-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide
CID 134041769
N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-4-methyl-3-nitrobenzamide
CID 26208885
N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 17404606
4-acetamido-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 134041748
3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 86952683
N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]pyrazine-2-carboxamide
CID 86913456
3-methoxy-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 134041751
5-(tert-butylsulfamoyl)-2-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 55469346
N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide
CID 55870173

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-2-oxo-1H-quinoline-4-carboxamide?
The IUPAC name of N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-2-oxo-1H-quinoline-4-carboxamide (CID 55468616) is N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-2-oxo-1H-quinoline-4-carboxamide.
What is the SMILES notation for N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-2-oxo-1H-quinoline-4-carboxamide?
The canonical SMILES for N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-2-oxo-1H-quinoline-4-carboxamide is Cc1ccc(-c2csc(NC(=O)c3cc(=O)[nH]c4ccccc34)n2)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-2-oxo-1H-quinoline-4-carboxamide?
The InChIKey is QZOGEKIWQYGVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O4S/c1-11-6-7-12(8-17(11)24(27)28)16-10-29-20(22-16)23-19(26)14-9-18(25)21-15-5-3-2-4-13(14)15/h2-10H,1H3,(H,21,25)(H,22,23,26).
What are the key properties of N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-2-oxo-1H-quinoline-4-carboxamide?
N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-2-oxo-1H-quinoline-4-carboxamide has a molecular weight of 406.42 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-2-oxo-1H-quinoline-4-carboxamide is sourced from PubChem (CID 55468616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).