1-hydroxy-1-[(6-nitro-1,3-benzothiazol-2-yl)amino]-4-oxo-3-(3-oxo-1H-2-benzofuran-1-yl)-4-pyridin-4-ylbut-1-en-2-olate

C24H15N4O7S- — CID 135720588

IUPAC1-hydroxy-1-[(6-nitro-1,3-benzothiazol-2-yl)amino]-4-oxo-3-(3-oxo-1H-2-benzofuran-1-yl)-4-pyridin-4-ylbut-1-en-2-olate
SMILESO=C1OC(C(C(=O)c2ccncc2)C([O-])=C(O)Nc2nc3ccc([N+](=O)[O-])cc3s2)c2ccccc21
InChIInChI=1S/C24H16N4O7S/c29-19(12-7-9-25-10-8-12)18(21-14-3-1-2-4-15(14)23(32)35-21)20(30)22(31)27-24-26-16-6-5-13(28(33)34)11-17(16)36-24/h1-11,18,21,30-31H,(H,26,27)/p-1
InChIKeyIZDPIOFXEJQUKV-UHFFFAOYSA-M
MW503.47 g/mol
LogP3.51
Rot. Bonds7

About 1-hydroxy-1-[(6-nitro-1,3-benzothiazol-2-yl)amino]-4-oxo-3-(3-oxo-1H-2-benzofuran-1-yl)-4-pyridin-4-ylbut-1-en-2-olate

1-hydroxy-1-[(6-nitro-1,3-benzothiazol-2-yl)amino]-4-oxo-3-(3-oxo-1H-2-benzofuran-1-yl)-4-pyridin-4-ylbut-1-en-2-olate (PubChem CID 135720588) has the molecular formula C24H15N4O7S- and a molecular weight of 503.47 g/mol. Its IUPAC name is 1-hydroxy-1-[(6-nitro-1,3-benzothiazol-2-yl)amino]-4-oxo-3-(3-oxo-1H-2-benzofuran-1-yl)-4-pyridin-4-ylbut-1-en-2-olate.

Molecular Properties

Compound Name1-hydroxy-1-[(6-nitro-1,3-benzothiazol-2-yl)amino]-4-oxo-3-(3-oxo-1H-2-benzofuran-1-yl)-4-pyridin-4-ylbut-1-en-2-olate
PubChem CID135720588
Molecular FormulaC24H15N4O7S-
Molecular Weight503.47 g/mol
Exact Mass503.07
IUPAC Name1-hydroxy-1-[(6-nitro-1,3-benzothiazol-2-yl)amino]-4-oxo-3-(3-oxo-1H-2-benzofuran-1-yl)-4-pyridin-4-ylbut-1-en-2-olate
SMILESO=C1OC(C(C(=O)c2ccncc2)C([O-])=C(O)Nc2nc3ccc([N+](=O)[O-])cc3s2)c2ccccc21
InChIInChI=1S/C24H16N4O7S/c29-19(12-7-9-25-10-8-12)18(21-14-3-1-2-4-15(14)23(32)35-21)20(30)22(31)27-24-26-16-6-5-13(28(33)34)11-17(16)36-24/h1-11,18,21,30-31H,(H,26,27)/p-1
InChIKeyIZDPIOFXEJQUKV-UHFFFAOYSA-M
XLogP3.51
TPSA167.61 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.47
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-ylbutanamide
CID 124553033
N-(6-nitro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 2433919
3-benzamido-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 1308942
4-(3,4-dichlorophenyl)-1-hydroxy-1-[4-[hydroxy(oxido)amino]-2-nitroanilino]-4-oxo-3-(3-oxo-1H-2-benzofuran-1-yl)but-1-en-2-olate
CID 135720583
N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 693354
2-(1,3-dioxoisoindol-2-yl)-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
CID 19171353
2-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 7329698
N-[(1R)-3-[(6-nitro-1,3-benzothiazol-2-yl)amino]-3-oxo-1-phenylpropyl]benzamide
CID 1135920
N-[3-[[(6-nitro-1,3-benzothiazol-2-yl)amino]methyl]phenyl]pyridine-4-carboxamide
CID 56556987
N-(6-nitro-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 4113143
3,5-dichloro-4-[[2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)-4-pyridin-4-ylbutanoyl]amino]-N-hydroxybenzeneamine oxide
CID 21142282
(3S)-N-(4-bromo-2,6-dimethylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-ylbutanamide
CID 98394137

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-[(6-nitro-1,3-benzothiazol-2-yl)amino]-4-oxo-3-(3-oxo-1H-2-benzofuran-1-yl)-4-pyridin-4-ylbut-1-en-2-olate?
The IUPAC name of 1-hydroxy-1-[(6-nitro-1,3-benzothiazol-2-yl)amino]-4-oxo-3-(3-oxo-1H-2-benzofuran-1-yl)-4-pyridin-4-ylbut-1-en-2-olate (CID 135720588) is 1-hydroxy-1-[(6-nitro-1,3-benzothiazol-2-yl)amino]-4-oxo-3-(3-oxo-1H-2-benzofuran-1-yl)-4-pyridin-4-ylbut-1-en-2-olate.
What is the SMILES notation for 1-hydroxy-1-[(6-nitro-1,3-benzothiazol-2-yl)amino]-4-oxo-3-(3-oxo-1H-2-benzofuran-1-yl)-4-pyridin-4-ylbut-1-en-2-olate?
The canonical SMILES for 1-hydroxy-1-[(6-nitro-1,3-benzothiazol-2-yl)amino]-4-oxo-3-(3-oxo-1H-2-benzofuran-1-yl)-4-pyridin-4-ylbut-1-en-2-olate is O=C1OC(C(C(=O)c2ccncc2)C([O-])=C(O)Nc2nc3ccc([N+](=O)[O-])cc3s2)c2ccccc21.
What is the InChIKey of 1-hydroxy-1-[(6-nitro-1,3-benzothiazol-2-yl)amino]-4-oxo-3-(3-oxo-1H-2-benzofuran-1-yl)-4-pyridin-4-ylbut-1-en-2-olate?
The InChIKey is IZDPIOFXEJQUKV-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H16N4O7S/c29-19(12-7-9-25-10-8-12)18(21-14-3-1-2-4-15(14)23(32)35-21)20(30)22(31)27-24-26-16-6-5-13(28(33)34)11-17(16)36-24/h1-11,18,21,30-31H,(H,26,27)/p-1.
What are the key properties of 1-hydroxy-1-[(6-nitro-1,3-benzothiazol-2-yl)amino]-4-oxo-3-(3-oxo-1H-2-benzofuran-1-yl)-4-pyridin-4-ylbut-1-en-2-olate?
1-hydroxy-1-[(6-nitro-1,3-benzothiazol-2-yl)amino]-4-oxo-3-(3-oxo-1H-2-benzofuran-1-yl)-4-pyridin-4-ylbut-1-en-2-olate has a molecular weight of 503.47 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-[(6-nitro-1,3-benzothiazol-2-yl)amino]-4-oxo-3-(3-oxo-1H-2-benzofuran-1-yl)-4-pyridin-4-ylbut-1-en-2-olate is sourced from PubChem (CID 135720588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).