2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-nitrobenzoic acid

C12H8N4O6S — CID 137069407

IUPAC2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1/N=C/c1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C12H8N4O6S/c17-9-7(10(18)15-12(23)14-9)4-13-8-3-5(16(21)22)1-2-6(8)11(19)20/h1-4H,(H,19,20)(H3,14,15,17,18,23)/b13-4+
InChIKeyMDGZMNKOMWCJJU-YIXHJXPBSA-N
MW336.29 g/mol
LogP1.50
Rot. Bonds4

About 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-nitrobenzoic acid

2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-nitrobenzoic acid (PubChem CID 137069407) has the molecular formula C12H8N4O6S and a molecular weight of 336.29 g/mol. Its IUPAC name is 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-nitrobenzoic acid
PubChem CID137069407
Molecular FormulaC12H8N4O6S
Molecular Weight336.29 g/mol
Exact Mass336.02
IUPAC Name2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1/N=C/c1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C12H8N4O6S/c17-9-7(10(18)15-12(23)14-9)4-13-8-3-5(16(21)22)1-2-6(8)11(19)20/h1-4H,(H,19,20)(H3,14,15,17,18,23)/b13-4+
InChIKeyMDGZMNKOMWCJJU-YIXHJXPBSA-N
XLogP1.50
TPSA161.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.29
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-nitrobenzamide
CID 4516401
5-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
CID 135580287
6-hydroxy-5-[(E)-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 135657621
chromium;bis(2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzoic acid)
CID 170524979
sodium;cobalt;bis(6-hydroxy-5-[(2-hydroxy-4-nitrophenyl)diazenyl]-2-sulfanylidene-1H-pyrimidin-4-one)
CID 159098948
6-hydroxy-5-[[(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]-1H-pyrimidine-2,4-dione
CID 137172508
bis(4-nitrophthalic acid);zirconium
CID 5176883
2-(carboxymethyl)-4-nitrobenzoic acid
CID 7172025
ethane;2-hydroxy-4-nitrobenzoic acid
CID 143615987
4-nitro-2-[(4-nitrophenyl)methylideneamino]phenol
CID 4006870
5-[(E)-(6-fluoro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
CID 135657599
5-[(E)-(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
CID 135657600

Frequently Asked Questions

What is the IUPAC name of 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-nitrobenzoic acid?
The IUPAC name of 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-nitrobenzoic acid (CID 137069407) is 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-nitrobenzoic acid.
What is the SMILES notation for 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-nitrobenzoic acid?
The canonical SMILES for 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-nitrobenzoic acid is O=C(O)c1ccc([N+](=O)[O-])cc1/N=C/c1c(O)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-nitrobenzoic acid?
The InChIKey is MDGZMNKOMWCJJU-YIXHJXPBSA-N. The full InChI is InChI=1S/C12H8N4O6S/c17-9-7(10(18)15-12(23)14-9)4-13-8-3-5(16(21)22)1-2-6(8)11(19)20/h1-4H,(H,19,20)(H3,14,15,17,18,23)/b13-4+.
What are the key properties of 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-nitrobenzoic acid?
2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-nitrobenzoic acid has a molecular weight of 336.29 g/mol, XLogP of 1.50, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-nitrobenzoic acid is sourced from PubChem (CID 137069407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).