2-[[6-(2,4-dimethoxyphenyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N,N-diethylacetamide

C25H26N4O4S3 — CID 3256619

IUPAC2-[[6-(2,4-dimethoxyphenyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)n1-c1ccc(OC)cc1OC
InChIInChI=1S/C25H26N4O4S3/c1-5-27(6-2)20(30)15-35-24-26-22-21(36-25(34)28(22)16-10-8-7-9-11-16)23(31)29(24)18-13-12-17(32-3)14-19(18)33-4/h7-14H,5-6,15H2,1-4H3
InChIKeyOOZOAPRKCFWJBL-UHFFFAOYSA-N
MW542.71 g/mol
LogP4.95
Rot. Bonds9

About 2-[[6-(2,4-dimethoxyphenyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N,N-diethylacetamide

2-[[6-(2,4-dimethoxyphenyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N,N-diethylacetamide (PubChem CID 3256619) has the molecular formula C25H26N4O4S3 and a molecular weight of 542.71 g/mol. Its IUPAC name is 2-[[6-(2,4-dimethoxyphenyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[[6-(2,4-dimethoxyphenyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N,N-diethylacetamide
PubChem CID3256619
Molecular FormulaC25H26N4O4S3
Molecular Weight542.71 g/mol
Exact Mass542.11
IUPAC Name2-[[6-(2,4-dimethoxyphenyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)n1-c1ccc(OC)cc1OC
InChIInChI=1S/C25H26N4O4S3/c1-5-27(6-2)20(30)15-35-24-26-22-21(36-25(34)28(22)16-10-8-7-9-11-16)23(31)29(24)18-13-12-17(32-3)14-19(18)33-4/h7-14H,5-6,15H2,1-4H3
InChIKeyOOZOAPRKCFWJBL-UHFFFAOYSA-N
XLogP4.95
TPSA78.59 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.71
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[6-(2,4-dimethoxyphenyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N,N-diethylacetamide with MolForge

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Related Compounds

N-(2,4-dimethoxyphenyl)-2-{[3-(4-fluorophenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl]thio}acetamide
CID 3239306
2-[1-(2,4-Dimethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-1-(2,6-dimethyl-piperidin-1-yl)-ethanone
CID 652400
2-(4,6-Dihydroxy-pyrimidin-2-ylsulfanyl)-N-(2,4-dimethoxy-phenyl)-acetamide
CID 864696
N-(2,4-dimethoxyphenyl)-2-{2-[(4-methoxyphenyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-yl}acetamide
CID 2936993
6-(2,4-dimethoxyphenyl)-5-[(3,3-dimethyl-2-oxobutyl)thio]-3-phenyl-2-thioxo-2,3-dihydro[1,3]thiazolo[4,5-d]pyrimidin-7(6H)-one
CID 3554819
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
N-(4-methoxyphenyl)-2-((3-(2-methoxyphenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 5098651
2-{[3-(4-ethoxyphenyl)-7-oxo-2-thioxo-2,3,6,7-tetrahydro[1,3]thiazolo[4,5-d]pyrimidin-5-yl]thio}-N,N-dipropylacetamide
CID 135472741
3-(2,4-dimethoxyphenyl)-5-methyl-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 155812457
6-(2,4-dimethoxyphenyl)-3-phenyl-2,5-dithioxo-2,3,5,6-tetrahydro[1,3]thiazolo[4,5-d]pyrimidin-7(4H)-one
CID 16193566
N-(2,4-dimethoxyphenyl)-2-((4-oxo-3-(p-tolyl)-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 2155192
N-(2,4-dimethoxyphenyl)-2-((4-oxo-3-phenyl-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 2155121

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2,4-dimethoxyphenyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N,N-diethylacetamide?
The IUPAC name of 2-[[6-(2,4-dimethoxyphenyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N,N-diethylacetamide (CID 3256619) is 2-[[6-(2,4-dimethoxyphenyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[[6-(2,4-dimethoxyphenyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N,N-diethylacetamide?
The canonical SMILES for 2-[[6-(2,4-dimethoxyphenyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N,N-diethylacetamide is CCN(CC)C(=O)CSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)n1-c1ccc(OC)cc1OC.
What is the InChIKey of 2-[[6-(2,4-dimethoxyphenyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N,N-diethylacetamide?
The InChIKey is OOZOAPRKCFWJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S3/c1-5-27(6-2)20(30)15-35-24-26-22-21(36-25(34)28(22)16-10-8-7-9-11-16)23(31)29(24)18-13-12-17(32-3)14-19(18)33-4/h7-14H,5-6,15H2,1-4H3.
What are the key properties of 2-[[6-(2,4-dimethoxyphenyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N,N-diethylacetamide?
2-[[6-(2,4-dimethoxyphenyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N,N-diethylacetamide has a molecular weight of 542.71 g/mol, XLogP of 4.95, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2,4-dimethoxyphenyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N,N-diethylacetamide is sourced from PubChem (CID 3256619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).