3-(3-methoxyphenyl)-6-methyl-5-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C23H19N5O3S4 — CID 98485983

IUPAC3-(3-methoxyphenyl)-6-methyl-5-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCOc1cccc(-n2c(=S)sc3c(=O)n(C)c(SCc4nc(-c5ccc(SC)cc5)no4)nc32)c1
InChIInChI=1S/C23H19N5O3S4/c1-27-21(29)18-20(28(23(32)35-18)14-5-4-6-15(11-14)30-2)25-22(27)34-12-17-24-19(26-31-17)13-7-9-16(33-3)10-8-13/h4-11H,12H2,1-3H3
InChIKeySROQWVLQHVLDTO-UHFFFAOYSA-N
MW541.71 g/mol
LogP5.59
Rot. Bonds7

About 3-(3-methoxyphenyl)-6-methyl-5-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

3-(3-methoxyphenyl)-6-methyl-5-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 98485983) has the molecular formula C23H19N5O3S4 and a molecular weight of 541.71 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-6-methyl-5-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-6-methyl-5-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID98485983
Molecular FormulaC23H19N5O3S4
Molecular Weight541.71 g/mol
Exact Mass541.04
IUPAC Name3-(3-methoxyphenyl)-6-methyl-5-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCOc1cccc(-n2c(=S)sc3c(=O)n(C)c(SCc4nc(-c5ccc(SC)cc5)no4)nc32)c1
InChIInChI=1S/C23H19N5O3S4/c1-27-21(29)18-20(28(23(32)35-18)14-5-4-6-15(11-14)30-2)25-22(27)34-12-17-24-19(26-31-17)13-7-9-16(33-3)10-8-13/h4-11H,12H2,1-3H3
InChIKeySROQWVLQHVLDTO-UHFFFAOYSA-N
XLogP5.59
TPSA87.97 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500541.71
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-(3-methoxyphenyl)-6-methyl-5-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one with MolForge

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Related Compounds

3-(3-methoxyphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 95921392
2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methyl-6-phenylthieno[3,2-d]pyrimidin-4-one
CID 30850366
3-methyl-6-phenyl-2-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 46384828
3-methyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
CID 30850364
2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one
CID 18192132
5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole
CID 46923403
2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,6-dimethylquinazolin-4-one
CID 86997511
5-(1H-benzimidazol-2-ylmethylsulfanyl)-3-(3-methoxyphenyl)-6-(2-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3285862
3-methyl-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
CID 30850370
5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 46287737
3-methyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 17426145
2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one
CID 91623410

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-6-methyl-5-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(3-methoxyphenyl)-6-methyl-5-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 98485983) is 3-(3-methoxyphenyl)-6-methyl-5-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(3-methoxyphenyl)-6-methyl-5-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(3-methoxyphenyl)-6-methyl-5-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is COc1cccc(-n2c(=S)sc3c(=O)n(C)c(SCc4nc(-c5ccc(SC)cc5)no4)nc32)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-6-methyl-5-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is SROQWVLQHVLDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3S4/c1-27-21(29)18-20(28(23(32)35-18)14-5-4-6-15(11-14)30-2)25-22(27)34-12-17-24-19(26-31-17)13-7-9-16(33-3)10-8-13/h4-11H,12H2,1-3H3.
What are the key properties of 3-(3-methoxyphenyl)-6-methyl-5-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
3-(3-methoxyphenyl)-6-methyl-5-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 541.71 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-6-methyl-5-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 98485983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).