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

C21H16N4O3S3 — CID 4124122

IUPAC2-[[6-(2,4-dimethoxyphenyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile
SMILESCOc1ccc(-n2c(SCC#N)nc3c(sc(=S)n3-c3ccccc3)c2=O)c(OC)c1
InChIInChI=1S/C21H16N4O3S3/c1-27-14-8-9-15(16(12-14)28-2)25-19(26)17-18(23-20(25)30-11-10-22)24(21(29)31-17)13-6-4-3-5-7-13/h3-9,12H,11H2,1-2H3
InChIKeyGZNBVZMRGPNHFM-UHFFFAOYSA-N
MW468.59 g/mol
LogP4.60
Rot. Bonds6

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

2-[[6-(2,4-dimethoxyphenyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile (PubChem CID 4124122) has the molecular formula C21H16N4O3S3 and a molecular weight of 468.59 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]acetonitrile.

Molecular Properties

Compound Name2-[[6-(2,4-dimethoxyphenyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile
PubChem CID4124122
Molecular FormulaC21H16N4O3S3
Molecular Weight468.59 g/mol
Exact Mass468.04
IUPAC Name2-[[6-(2,4-dimethoxyphenyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile
SMILESCOc1ccc(-n2c(SCC#N)nc3c(sc(=S)n3-c3ccccc3)c2=O)c(OC)c1
InChIInChI=1S/C21H16N4O3S3/c1-27-14-8-9-15(16(12-14)28-2)25-19(26)17-18(23-20(25)30-11-10-22)24(21(29)31-17)13-6-4-3-5-7-13/h3-9,12H,11H2,1-2H3
InChIKeyGZNBVZMRGPNHFM-UHFFFAOYSA-N
XLogP4.60
TPSA82.07 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 54.60
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 2-[[6-(2,4-dimethoxyphenyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile?
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]acetonitrile (CID 4124122) is 2-[[6-(2,4-dimethoxyphenyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile.
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]acetonitrile?
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]acetonitrile is COc1ccc(-n2c(SCC#N)nc3c(sc(=S)n3-c3ccccc3)c2=O)c(OC)c1.
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]acetonitrile?
The InChIKey is GZNBVZMRGPNHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3S3/c1-27-14-8-9-15(16(12-14)28-2)25-19(26)17-18(23-20(25)30-11-10-22)24(21(29)31-17)13-6-4-3-5-7-13/h3-9,12H,11H2,1-2H3.
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]acetonitrile?
2-[[6-(2,4-dimethoxyphenyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile has a molecular weight of 468.59 g/mol, XLogP of 4.60, 6 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]acetonitrile is sourced from PubChem (CID 4124122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).