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

C19H22N4O2S3 — CID 135412562

IUPAC2-[[3-(2,4-dimethylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nc2c(sc(=S)n2-c2ccc(C)cc2C)c(=O)[nH]1
InChIInChI=1S/C19H22N4O2S3/c1-5-22(6-2)14(24)10-27-18-20-16-15(17(25)21-18)28-19(26)23(16)13-8-7-11(3)9-12(13)4/h7-9H,5-6,10H2,1-4H3,(H,20,21,25)
InChIKeyCIYDPHZHTHVDLO-UHFFFAOYSA-N
MW434.61 g/mol
LogP4.08
Rot. Bonds6

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

2-[[3-(2,4-dimethylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N,N-diethylacetamide (PubChem CID 135412562) has the molecular formula C19H22N4O2S3 and a molecular weight of 434.61 g/mol. Its IUPAC name is 2-[[3-(2,4-dimethylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[[3-(2,4-dimethylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N,N-diethylacetamide
PubChem CID135412562
Molecular FormulaC19H22N4O2S3
Molecular Weight434.61 g/mol
Exact Mass434.09
IUPAC Name2-[[3-(2,4-dimethylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nc2c(sc(=S)n2-c2ccc(C)cc2C)c(=O)[nH]1
InChIInChI=1S/C19H22N4O2S3/c1-5-22(6-2)14(24)10-27-18-20-16-15(17(25)21-18)28-19(26)23(16)13-8-7-11(3)9-12(13)4/h7-9H,5-6,10H2,1-4H3,(H,20,21,25)
InChIKeyCIYDPHZHTHVDLO-UHFFFAOYSA-N
XLogP4.08
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[[3-(2,4-dimethylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N,N-diethylacetamide?
The IUPAC name of 2-[[3-(2,4-dimethylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N,N-diethylacetamide (CID 135412562) is 2-[[3-(2,4-dimethylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[[3-(2,4-dimethylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N,N-diethylacetamide?
The canonical SMILES for 2-[[3-(2,4-dimethylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N,N-diethylacetamide is CCN(CC)C(=O)CSc1nc2c(sc(=S)n2-c2ccc(C)cc2C)c(=O)[nH]1.
What is the InChIKey of 2-[[3-(2,4-dimethylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N,N-diethylacetamide?
The InChIKey is CIYDPHZHTHVDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S3/c1-5-22(6-2)14(24)10-27-18-20-16-15(17(25)21-18)28-19(26)23(16)13-8-7-11(3)9-12(13)4/h7-9H,5-6,10H2,1-4H3,(H,20,21,25).
What are the key properties of 2-[[3-(2,4-dimethylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N,N-diethylacetamide?
2-[[3-(2,4-dimethylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N,N-diethylacetamide has a molecular weight of 434.61 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,4-dimethylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N,N-diethylacetamide is sourced from PubChem (CID 135412562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).