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'}

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Related Compounds

3-(2-methoxyphenyl)-2-(propylthio)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 2155273
N-(4-fluorophenyl)-2-((3-(2-methoxyphenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 2155253
N-cyclohexyl-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2155260
3-allyl-4-amino-N-(2-methoxyphenyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxamide
CID 3240288
Ethyl {[3,6-bis(2-methoxyphenyl)-7-oxo-2-thioxo-2,3,6,7-tetrahydro[1,3]thiazolo[4,5-d]pyrimidin-5-yl]thio}acetate
CID 3642700
4-Amino-3-(2-ethoxyphenyl)-N-(4-fluorophenyl)-2-sulfanylidene-2,3-dihydro-1,3-thiazole-5-carboxamide
CID 4082361
4-Amino-N-butyl-3-(2-methoxyphenyl)-2-sulfanylidene-2,3-dihydro-1,3-thiazole-5-carboxamide
CID 4278231
N-(4-methoxyphenyl)-2-((3-(2-methoxyphenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 5098651
N-(4-ethoxyphenyl)-2-((3-(2-methoxyphenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 5226939
2-(3-ethyl-5-methyl-7-oxo-2-thioxo-2,3-dihydrothiazolo[4,5-d]pyrimidin-6(7H)-yl)-N-(2-methoxyphenyl)acetamide
CID 8029633
N-{2-[(4-oxo-6,7,8,9-tetrahydro-4H-pyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl}acetamide
CID 16009609
3-(2-ethoxyphenyl)-6-phenyl-2,5-dithioxo-2,3,5,6-tetrahydro[1,3]thiazolo[4,5-d]pyrimidin-7(4H)-one
CID 16193567

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).