1-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-5-nitro-2-oxopyridine-3-carboxamide

C18H16N4O4S — CID 39038454

IUPAC1-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-5-nitro-2-oxopyridine-3-carboxamide
SMILESCCc1ccc(-c2nc(Cn3cc([N+](=O)[O-])cc(C(N)=O)c3=O)cs2)cc1
InChIInChI=1S/C18H16N4O4S/c1-2-11-3-5-12(6-4-11)17-20-13(10-27-17)8-21-9-14(22(25)26)7-15(16(19)23)18(21)24/h3-7,9-10H,2,8H2,1H3,(H2,19,23)
InChIKeyNVVFSXFFCALQFR-UHFFFAOYSA-N
MW384.42 g/mol
LogP2.59
Rot. Bonds6

About 1-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-5-nitro-2-oxopyridine-3-carboxamide

1-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-5-nitro-2-oxopyridine-3-carboxamide (PubChem CID 39038454) has the molecular formula C18H16N4O4S and a molecular weight of 384.42 g/mol. Its IUPAC name is 1-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-5-nitro-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-5-nitro-2-oxopyridine-3-carboxamide
PubChem CID39038454
Molecular FormulaC18H16N4O4S
Molecular Weight384.42 g/mol
Exact Mass384.09
IUPAC Name1-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-5-nitro-2-oxopyridine-3-carboxamide
SMILESCCc1ccc(-c2nc(Cn3cc([N+](=O)[O-])cc(C(N)=O)c3=O)cs2)cc1
InChIInChI=1S/C18H16N4O4S/c1-2-11-3-5-12(6-4-11)17-20-13(10-27-17)8-21-9-14(22(25)26)7-15(16(19)23)18(21)24/h3-7,9-10H,2,8H2,1H3,(H2,19,23)
InChIKeyNVVFSXFFCALQFR-UHFFFAOYSA-N
XLogP2.59
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-[(2-anilino-1,3-thiazol-4-yl)methyl]-5-nitro-2-oxopyridine-3-carboxamide
CID 39040001
5-nitro-1-[(4-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 36991794
1-[[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl]-5-nitro-2-oxopyridine-3-carboxamide
CID 39038270
5-nitro-2-oxo-1-[2-oxo-2-[[4-(4-propylphenyl)-1,3-thiazol-2-yl]amino]ethyl]pyridine-3-carboxamide
CID 39037579
5-nitro-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 34349709
1-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-nitropyridin-2-one
CID 18202279
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-nitrobenzoate
CID 7813594
1-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-5-nitro-2-oxopyridine-3-carboxamide
CID 71921248
2-(4-ethylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole
CID 9347538
1-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-5-nitro-2-oxopyridine-3-carboxamide
CID 32540858
6-chloro-3-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]quinazolin-4-one
CID 38963071
2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetic acid;hydrochloride
CID 18593828

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-5-nitro-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-5-nitro-2-oxopyridine-3-carboxamide (CID 39038454) is 1-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-5-nitro-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-5-nitro-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-5-nitro-2-oxopyridine-3-carboxamide is CCc1ccc(-c2nc(Cn3cc([N+](=O)[O-])cc(C(N)=O)c3=O)cs2)cc1.
What is the InChIKey of 1-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-5-nitro-2-oxopyridine-3-carboxamide?
The InChIKey is NVVFSXFFCALQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4S/c1-2-11-3-5-12(6-4-11)17-20-13(10-27-17)8-21-9-14(22(25)26)7-15(16(19)23)18(21)24/h3-7,9-10H,2,8H2,1H3,(H2,19,23).
What are the key properties of 1-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-5-nitro-2-oxopyridine-3-carboxamide?
1-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-5-nitro-2-oxopyridine-3-carboxamide has a molecular weight of 384.42 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-5-nitro-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 39038454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).