5-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(4-chlorophenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C19H12ClN3O3S3 — CID 136741655

IUPAC5-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(4-chlorophenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(SCc2ccc3c(c2)OCO3)nc2c1sc(=S)n2-c1ccc(Cl)cc1
InChIInChI=1S/C19H12ClN3O3S3/c20-11-2-4-12(5-3-11)23-16-15(29-19(23)27)17(24)22-18(21-16)28-8-10-1-6-13-14(7-10)26-9-25-13/h1-7H,8-9H2,(H,21,22,24)
InChIKeyUECVBIFRJZYLKR-UHFFFAOYSA-N
MW461.98 g/mol
LogP5.18
Rot. Bonds4

About 5-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(4-chlorophenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

5-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(4-chlorophenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 136741655) has the molecular formula C19H12ClN3O3S3 and a molecular weight of 461.98 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(4-chlorophenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(4-chlorophenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID136741655
Molecular FormulaC19H12ClN3O3S3
Molecular Weight461.98 g/mol
Exact Mass460.97
IUPAC Name5-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(4-chlorophenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(SCc2ccc3c(c2)OCO3)nc2c1sc(=S)n2-c1ccc(Cl)cc1
InChIInChI=1S/C19H12ClN3O3S3/c20-11-2-4-12(5-3-11)23-16-15(29-19(23)27)17(24)22-18(21-16)28-8-10-1-6-13-14(7-10)26-9-25-13/h1-7H,8-9H2,(H,21,22,24)
InChIKeyUECVBIFRJZYLKR-UHFFFAOYSA-N
XLogP5.18
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.98
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-5-[(4-methylphenyl)methylsulfanyl]-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 135951286
3-(4-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 135951276
3-(4-chlorophenyl)-5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 136741643
2-[[3-(4-chlorophenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-cyclohexylacetamide
CID 135893706
N-(1,3-benzodioxol-5-yl)-2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 135951345
3-(4-chlorophenyl)-6-methyl-5-[(4-methylphenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 95921350
3-(4-ethylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidine-5-thiolate
CID 135733013
N,N-diethyl-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 135468402
5-[2-(4-chlorophenyl)ethenyl]-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 135535599
3-phenyl-2-sulfanylidene-5-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 136741641
2-[[3-(4-ethylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 135521995
5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(3,4-dimethylphenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 135538957

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(4-chlorophenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(4-chlorophenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 136741655) is 5-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(4-chlorophenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(4-chlorophenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(4-chlorophenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is O=c1[nH]c(SCc2ccc3c(c2)OCO3)nc2c1sc(=S)n2-c1ccc(Cl)cc1.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(4-chlorophenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is UECVBIFRJZYLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN3O3S3/c20-11-2-4-12(5-3-11)23-16-15(29-19(23)27)17(24)22-18(21-16)28-8-10-1-6-13-14(7-10)26-9-25-13/h1-7H,8-9H2,(H,21,22,24).
What are the key properties of 5-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(4-chlorophenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
5-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(4-chlorophenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 461.98 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(4-chlorophenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 136741655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).