5-(2-methoxyanilino)-6-(2-methoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C25H20N4O3S2 — CID 71592767

IUPAC5-(2-methoxyanilino)-6-(2-methoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccccc1Nc1nc2c(sc(=S)n2-c2ccccc2)c(=O)n1-c1ccccc1OC
InChIInChI=1S/C25H20N4O3S2/c1-31-19-14-8-6-12-17(19)26-24-27-22-21(34-25(33)28(22)16-10-4-3-5-11-16)23(30)29(24)18-13-7-9-15-20(18)32-2/h3-15H,1-2H3,(H,26,27)
InChIKeyHQNNFWGUKAVZIH-UHFFFAOYSA-N
MW488.59 g/mol
LogP5.73
Rot. Bonds6

About 5-(2-methoxyanilino)-6-(2-methoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

5-(2-methoxyanilino)-6-(2-methoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 71592767) has the molecular formula C25H20N4O3S2 and a molecular weight of 488.59 g/mol. Its IUPAC name is 5-(2-methoxyanilino)-6-(2-methoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(2-methoxyanilino)-6-(2-methoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID71592767
Molecular FormulaC25H20N4O3S2
Molecular Weight488.59 g/mol
Exact Mass488.10
IUPAC Name5-(2-methoxyanilino)-6-(2-methoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccccc1Nc1nc2c(sc(=S)n2-c2ccccc2)c(=O)n1-c1ccccc1OC
InChIInChI=1S/C25H20N4O3S2/c1-31-19-14-8-6-12-17(19)26-24-27-22-21(34-25(33)28(22)16-10-4-3-5-11-16)23(30)29(24)18-13-7-9-15-20(18)32-2/h3-15H,1-2H3,(H,26,27)
InChIKeyHQNNFWGUKAVZIH-UHFFFAOYSA-N
XLogP5.73
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-(2-methoxyanilino)-6-(2-methoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyanilino)-6-(2-methoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-(2-methoxyanilino)-6-(2-methoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 71592767) is 5-(2-methoxyanilino)-6-(2-methoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-(2-methoxyanilino)-6-(2-methoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-(2-methoxyanilino)-6-(2-methoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is COc1ccccc1Nc1nc2c(sc(=S)n2-c2ccccc2)c(=O)n1-c1ccccc1OC.
What is the InChIKey of 5-(2-methoxyanilino)-6-(2-methoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is HQNNFWGUKAVZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3S2/c1-31-19-14-8-6-12-17(19)26-24-27-22-21(34-25(33)28(22)16-10-4-3-5-11-16)23(30)29(24)18-13-7-9-15-20(18)32-2/h3-15H,1-2H3,(H,26,27).
What are the key properties of 5-(2-methoxyanilino)-6-(2-methoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
5-(2-methoxyanilino)-6-(2-methoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 488.59 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyanilino)-6-(2-methoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 71592767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).