6-(2,4-dimethoxyphenyl)-5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C25H25N3O4S3 — CID 3554819

IUPAC6-(2,4-dimethoxyphenyl)-5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccc(-n2c(SCC(=O)C(C)(C)C)nc3c(sc(=S)n3-c3ccccc3)c2=O)c(OC)c1
InChIInChI=1S/C25H25N3O4S3/c1-25(2,3)19(29)14-34-23-26-21-20(35-24(33)27(21)15-9-7-6-8-10-15)22(30)28(23)17-12-11-16(31-4)13-18(17)32-5/h6-13H,14H2,1-5H3
InChIKeyYCNINHOOCHJQLG-UHFFFAOYSA-N
MW527.69 g/mol
LogP5.69
Rot. Bonds7

About 6-(2,4-dimethoxyphenyl)-5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

6-(2,4-dimethoxyphenyl)-5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 3554819) has the molecular formula C25H25N3O4S3 and a molecular weight of 527.69 g/mol. Its IUPAC name is 6-(2,4-dimethoxyphenyl)-5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2,4-dimethoxyphenyl)-5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID3554819
Molecular FormulaC25H25N3O4S3
Molecular Weight527.69 g/mol
Exact Mass527.10
IUPAC Name6-(2,4-dimethoxyphenyl)-5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccc(-n2c(SCC(=O)C(C)(C)C)nc3c(sc(=S)n3-c3ccccc3)c2=O)c(OC)c1
InChIInChI=1S/C25H25N3O4S3/c1-25(2,3)19(29)14-34-23-26-21-20(35-24(33)27(21)15-9-7-6-8-10-15)22(30)28(23)17-12-11-16(31-4)13-18(17)32-5/h6-13H,14H2,1-5H3
InChIKeyYCNINHOOCHJQLG-UHFFFAOYSA-N
XLogP5.69
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.69
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dimethoxyphenyl)-5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-(2,4-dimethoxyphenyl)-5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 3554819) is 6-(2,4-dimethoxyphenyl)-5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2,4-dimethoxyphenyl)-5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-(2,4-dimethoxyphenyl)-5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is COc1ccc(-n2c(SCC(=O)C(C)(C)C)nc3c(sc(=S)n3-c3ccccc3)c2=O)c(OC)c1.
What is the InChIKey of 6-(2,4-dimethoxyphenyl)-5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is YCNINHOOCHJQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S3/c1-25(2,3)19(29)14-34-23-26-21-20(35-24(33)27(21)15-9-7-6-8-10-15)22(30)28(23)17-12-11-16(31-4)13-18(17)32-5/h6-13H,14H2,1-5H3.
What are the key properties of 6-(2,4-dimethoxyphenyl)-5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
6-(2,4-dimethoxyphenyl)-5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 527.69 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dimethoxyphenyl)-5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 3554819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).