2-(4-chloroanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide

C19H12ClN5O3S — CID 57390549

IUPAC2-(4-chloroanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
SMILESO=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1cccnc1Nc1ccc(Cl)cc1
InChIInChI=1S/C19H12ClN5O3S/c20-11-3-5-12(6-4-11)22-17-14(2-1-9-21-17)18(26)24-19-23-15-8-7-13(25(27)28)10-16(15)29-19/h1-10H,(H,21,22)(H,23,24,26)
InChIKeyZWWBCSYBOLNQBB-UHFFFAOYSA-N
MW425.86 g/mol
LogP5.25
Rot. Bonds5

About 2-(4-chloroanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide

2-(4-chloroanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide (PubChem CID 57390549) has the molecular formula C19H12ClN5O3S and a molecular weight of 425.86 g/mol. Its IUPAC name is 2-(4-chloroanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-chloroanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
PubChem CID57390549
Molecular FormulaC19H12ClN5O3S
Molecular Weight425.86 g/mol
Exact Mass425.03
IUPAC Name2-(4-chloroanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
SMILESO=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1cccnc1Nc1ccc(Cl)cc1
InChIInChI=1S/C19H12ClN5O3S/c20-11-3-5-12(6-4-11)22-17-14(2-1-9-21-17)18(26)24-19-23-15-8-7-13(25(27)28)10-16(15)29-19/h1-10H,(H,21,22)(H,23,24,26)
InChIKeyZWWBCSYBOLNQBB-UHFFFAOYSA-N
XLogP5.25
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.86
LogP ≤ 55.25
H-Bond Donors ≤ 52
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

N-(6-acetamido-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 958632
N-(6-nitro-1,3-benzothiazol-2-yl)isonicotinamide
CID 731722
N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]pyridine-3-carboxamide
CID 1258198
N3-(6-nitro-1,3-benzothiazol-2-yl)-2-[(3,4,5-trifluorophenyl)amino]-3-pyridine carboxamide
CID 54765287
N3-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-fluoroanilino)nicotinamide
CID 57394068
2-anilino-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 57401063
N-[2-[acetyl(1,3-benzothiazol-6-yl)amino]-4-pyridinyl]-2-(2-chlorophenyl)acetamide
CID 162746689
4-[(4-acetamidocyclohexyl)amino]-6-(1,3-benzothiazol-6-ylamino)-N-methylpyridine-3-carboxamide
CID 137631374
6-(1,3-benzothiazol-6-ylamino)-N-methyl-4-(methylamino)pyridine-3-carboxamide
CID 137631990
6-(1,3-Benzothiazol-6-ylamino)-4-[(2,5-difluorophenyl)methylamino]pyridine-3-carboxamide
CID 137633516
6-(1,3-benzothiazol-6-ylamino)-4-(cyclohexylamino)-N-methylpyridine-3-carboxamide
CID 137636090
6-(1,3-benzothiazol-6-ylamino)-N-methyl-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 156009977

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide?
The IUPAC name of 2-(4-chloroanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide (CID 57390549) is 2-(4-chloroanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-chloroanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide?
The canonical SMILES for 2-(4-chloroanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide is O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1cccnc1Nc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chloroanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide?
The InChIKey is ZWWBCSYBOLNQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN5O3S/c20-11-3-5-12(6-4-11)22-17-14(2-1-9-21-17)18(26)24-19-23-15-8-7-13(25(27)28)10-16(15)29-19/h1-10H,(H,21,22)(H,23,24,26).
What are the key properties of 2-(4-chloroanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide?
2-(4-chloroanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide has a molecular weight of 425.86 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 57390549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).