1-[(3-methylphenyl)methoxy]-N-(6-nitro-1,3-benzothiazol-2-yl)-2-oxopyridine-3-carboxamide

C21H16N4O5S — CID 46259869

IUPAC1-[(3-methylphenyl)methoxy]-N-(6-nitro-1,3-benzothiazol-2-yl)-2-oxopyridine-3-carboxamide
SMILESCc1cccc(COn2cccc(C(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)c2=O)c1
InChIInChI=1S/C21H16N4O5S/c1-13-4-2-5-14(10-13)12-30-24-9-3-6-16(20(24)27)19(26)23-21-22-17-8-7-15(25(28)29)11-18(17)31-21/h2-11H,12H2,1H3,(H,22,23,26)
InChIKeySHQLGCLKKBPCDY-UHFFFAOYSA-N
MW436.45 g/mol
LogP3.56
Rot. Bonds6

About 1-[(3-methylphenyl)methoxy]-N-(6-nitro-1,3-benzothiazol-2-yl)-2-oxopyridine-3-carboxamide

1-[(3-methylphenyl)methoxy]-N-(6-nitro-1,3-benzothiazol-2-yl)-2-oxopyridine-3-carboxamide (PubChem CID 46259869) has the molecular formula C21H16N4O5S and a molecular weight of 436.45 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methoxy]-N-(6-nitro-1,3-benzothiazol-2-yl)-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(3-methylphenyl)methoxy]-N-(6-nitro-1,3-benzothiazol-2-yl)-2-oxopyridine-3-carboxamide
PubChem CID46259869
Molecular FormulaC21H16N4O5S
Molecular Weight436.45 g/mol
Exact Mass436.08
IUPAC Name1-[(3-methylphenyl)methoxy]-N-(6-nitro-1,3-benzothiazol-2-yl)-2-oxopyridine-3-carboxamide
SMILESCc1cccc(COn2cccc(C(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)c2=O)c1
InChIInChI=1S/C21H16N4O5S/c1-13-4-2-5-14(10-13)12-30-24-9-3-6-16(20(24)27)19(26)23-21-22-17-8-7-15(25(28)29)11-18(17)31-21/h2-11H,12H2,1H3,(H,22,23,26)
InChIKeySHQLGCLKKBPCDY-UHFFFAOYSA-N
XLogP3.56
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(6-methyl-1,3-benzothiazol-2-yl)-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 16803770
N-(1,3-benzothiazol-2-yl)-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 7599269
1-[(2-fluorophenyl)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)-2-oxopyridine-3-carboxamide
CID 16803768
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-[(4-fluorophenyl)methoxy]-2-oxopyridine-3-carboxamide
CID 18560954
2-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 7329698
4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2991104
5-chloro-N-(6-nitro-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide
CID 19629690
1-[(3-fluorophenyl)methyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxopyridine-3-carboxamide
CID 7597651
N-(6-nitro-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 4113143
4,5-dimethoxy-2-nitro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 3364584
1-[(3-methoxyphenyl)methoxy]-N-(2-nitrophenyl)-2-oxopyridine-3-carboxamide
CID 110381928
N-(1,3-benzothiazol-2-yl)-1-[(2-fluorophenyl)methoxy]-2-oxopyridine-3-carboxamide
CID 7190115

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)methoxy]-N-(6-nitro-1,3-benzothiazol-2-yl)-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-[(3-methylphenyl)methoxy]-N-(6-nitro-1,3-benzothiazol-2-yl)-2-oxopyridine-3-carboxamide (CID 46259869) is 1-[(3-methylphenyl)methoxy]-N-(6-nitro-1,3-benzothiazol-2-yl)-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[(3-methylphenyl)methoxy]-N-(6-nitro-1,3-benzothiazol-2-yl)-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[(3-methylphenyl)methoxy]-N-(6-nitro-1,3-benzothiazol-2-yl)-2-oxopyridine-3-carboxamide is Cc1cccc(COn2cccc(C(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)c2=O)c1.
What is the InChIKey of 1-[(3-methylphenyl)methoxy]-N-(6-nitro-1,3-benzothiazol-2-yl)-2-oxopyridine-3-carboxamide?
The InChIKey is SHQLGCLKKBPCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O5S/c1-13-4-2-5-14(10-13)12-30-24-9-3-6-16(20(24)27)19(26)23-21-22-17-8-7-15(25(28)29)11-18(17)31-21/h2-11H,12H2,1H3,(H,22,23,26).
What are the key properties of 1-[(3-methylphenyl)methoxy]-N-(6-nitro-1,3-benzothiazol-2-yl)-2-oxopyridine-3-carboxamide?
1-[(3-methylphenyl)methoxy]-N-(6-nitro-1,3-benzothiazol-2-yl)-2-oxopyridine-3-carboxamide has a molecular weight of 436.45 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methoxy]-N-(6-nitro-1,3-benzothiazol-2-yl)-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 46259869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).