4-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide

C20H23N5O5S2 — CID 135689474

IUPAC4-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
SMILESCCn1c(O)c(/C=N/c2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c(=O)n(CC)c1=S
InChIInChI=1S/C20H23N5O5S2/c1-5-24-18(26)16(19(27)25(6-2)20(24)31)11-21-14-7-9-15(10-8-14)32(28,29)23-17-12(3)13(4)22-30-17/h7-11,23,26H,5-6H2,1-4H3/b21-11+
InChIKeyUZSNUIVZKWAFPL-SRZZPIQSSA-N
MW477.57 g/mol
LogP3.28
Rot. Bonds7

About 4-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide

4-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide (PubChem CID 135689474) has the molecular formula C20H23N5O5S2 and a molecular weight of 477.57 g/mol. Its IUPAC name is 4-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
PubChem CID135689474
Molecular FormulaC20H23N5O5S2
Molecular Weight477.57 g/mol
Exact Mass477.11
IUPAC Name4-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
SMILESCCn1c(O)c(/C=N/c2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c(=O)n(CC)c1=S
InChIInChI=1S/C20H23N5O5S2/c1-5-24-18(26)16(19(27)25(6-2)20(24)31)11-21-14-7-9-15(10-8-14)32(28,29)23-17-12(3)13(4)22-30-17/h7-11,23,26H,5-6H2,1-4H3/b21-11+
InChIKeyUZSNUIVZKWAFPL-SRZZPIQSSA-N
XLogP3.28
TPSA131.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzenesulfonamide
CID 135921045
N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-hydroxybenzenesulfonamide
CID 10015852
4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 5344
5-[(5-chloro-2-methylphenyl)iminomethyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 1211882
4-(dimethylamino)-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 14973488
N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-propan-2-ylbenzenesulfonamide
CID 3765964
ethyl N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]carbamate
CID 841728
N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[1-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzenesulfonamide
CID 135687954
N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-1-ethyl-3-methylindole-2-carboxamide
CID 110501459
N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-1-ethylpyrazole-4-sulfonamide
CID 19683725
4-(diethylphosphorylamino)-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 134087514
N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-ethylbutanamide
CID 3456725

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide (CID 135689474) is 4-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide is CCn1c(O)c(/C=N/c2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c(=O)n(CC)c1=S.
What is the InChIKey of 4-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
The InChIKey is UZSNUIVZKWAFPL-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H23N5O5S2/c1-5-24-18(26)16(19(27)25(6-2)20(24)31)11-21-14-7-9-15(10-8-14)32(28,29)23-17-12(3)13(4)22-30-17/h7-11,23,26H,5-6H2,1-4H3/b21-11+.
What are the key properties of 4-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
4-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide has a molecular weight of 477.57 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 135689474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).