4-hydroxy-2-phenyl-1,3-thiazin-6-one;4-nitrobenzoic acid

C17H12N2O6S — CID 135856037

IUPAC4-hydroxy-2-phenyl-1,3-thiazin-6-one;4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1.O=c1cc(O)nc(-c2ccccc2)s1
InChIInChI=1S/C10H7NO2S.C7H5NO4/c12-8-6-9(13)14-10(11-8)7-4-2-1-3-5-7;9-7(10)5-1-3-6(4-2-5)8(11)12/h1-6,12H;1-4H,(H,9,10)
InChIKeyKGRZZJPUKHLQDX-UHFFFAOYSA-N
MW372.36 g/mol
LogP3.17
Rot. Bonds3

About 4-hydroxy-2-phenyl-1,3-thiazin-6-one;4-nitrobenzoic acid

4-hydroxy-2-phenyl-1,3-thiazin-6-one;4-nitrobenzoic acid (PubChem CID 135856037) has the molecular formula C17H12N2O6S and a molecular weight of 372.36 g/mol. Its IUPAC name is 4-hydroxy-2-phenyl-1,3-thiazin-6-one;4-nitrobenzoic acid.

Molecular Properties

Compound Name4-hydroxy-2-phenyl-1,3-thiazin-6-one;4-nitrobenzoic acid
PubChem CID135856037
Molecular FormulaC17H12N2O6S
Molecular Weight372.36 g/mol
Exact Mass372.04
IUPAC Name4-hydroxy-2-phenyl-1,3-thiazin-6-one;4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1.O=c1cc(O)nc(-c2ccccc2)s1
InChIInChI=1S/C10H7NO2S.C7H5NO4/c12-8-6-9(13)14-10(11-8)7-4-2-1-3-5-7;9-7(10)5-1-3-6(4-2-5)8(11)12/h1-6,12H;1-4H,(H,9,10)
InChIKeyKGRZZJPUKHLQDX-UHFFFAOYSA-N
XLogP3.17
TPSA130.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 53.17
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

4-hydroxy-2-(4-nitrophenyl)-1,3-thiazin-6-one
CID 135802594
4-hydroxybenzoic acid;4-nitrobenzoic acid
CID 174864813
cesium;hydride;4-nitrobenzoic acid
CID 174438488
4-nitrobenzoic acid;trimethylsilane
CID 175438853
(4-nitrophenyl)-(2-phenylquinolin-3-yl)methanone
CID 137346253
4-nitro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide
CID 54774026
4-tert-butylbenzoic acid;nitrobenzene
CID 21286244
4-(4-bromo-5-phenyl-1,3-thiazol-2-yl)benzoic acid
CID 143438317
2-[3-(1,3-benzothiazol-2-yl)anilino]-1-(4-nitrophenyl)ethanone
CID 110830164
4-(4-nitrobenzoyl)benzoic acid;trioxochromium
CID 174849994
3-[(4-nitrobenzoyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 45018627
(4-nitrophenyl)-[3-phenyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanone
CID 162692056

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-phenyl-1,3-thiazin-6-one;4-nitrobenzoic acid?
The IUPAC name of 4-hydroxy-2-phenyl-1,3-thiazin-6-one;4-nitrobenzoic acid (CID 135856037) is 4-hydroxy-2-phenyl-1,3-thiazin-6-one;4-nitrobenzoic acid.
What is the SMILES notation for 4-hydroxy-2-phenyl-1,3-thiazin-6-one;4-nitrobenzoic acid?
The canonical SMILES for 4-hydroxy-2-phenyl-1,3-thiazin-6-one;4-nitrobenzoic acid is O=C(O)c1ccc([N+](=O)[O-])cc1.O=c1cc(O)nc(-c2ccccc2)s1.
What is the InChIKey of 4-hydroxy-2-phenyl-1,3-thiazin-6-one;4-nitrobenzoic acid?
The InChIKey is KGRZZJPUKHLQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO2S.C7H5NO4/c12-8-6-9(13)14-10(11-8)7-4-2-1-3-5-7;9-7(10)5-1-3-6(4-2-5)8(11)12/h1-6,12H;1-4H,(H,9,10).
What are the key properties of 4-hydroxy-2-phenyl-1,3-thiazin-6-one;4-nitrobenzoic acid?
4-hydroxy-2-phenyl-1,3-thiazin-6-one;4-nitrobenzoic acid has a molecular weight of 372.36 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-phenyl-1,3-thiazin-6-one;4-nitrobenzoic acid is sourced from PubChem (CID 135856037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).