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

C23H21N3O5S3 — CID 3554818

IUPACethyl 2-[[6-(2,4-dimethoxyphenyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)n1-c1ccc(OC)cc1OC
InChIInChI=1S/C23H21N3O5S3/c1-4-31-18(27)13-33-22-24-20-19(34-23(32)25(20)14-8-6-5-7-9-14)21(28)26(22)16-11-10-15(29-2)12-17(16)30-3/h5-12H,4,13H2,1-3H3
InChIKeyLPNVGBFKILPMSI-UHFFFAOYSA-N
MW515.64 g/mol
LogP4.64
Rot. Bonds8

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

ethyl 2-[[6-(2,4-dimethoxyphenyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate (PubChem CID 3554818) has the molecular formula C23H21N3O5S3 and a molecular weight of 515.64 g/mol. Its IUPAC name is ethyl 2-[[6-(2,4-dimethoxyphenyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[6-(2,4-dimethoxyphenyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate
PubChem CID3554818
Molecular FormulaC23H21N3O5S3
Molecular Weight515.64 g/mol
Exact Mass515.06
IUPAC Nameethyl 2-[[6-(2,4-dimethoxyphenyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)n1-c1ccc(OC)cc1OC
InChIInChI=1S/C23H21N3O5S3/c1-4-31-18(27)13-33-22-24-20-19(34-23(32)25(20)14-8-6-5-7-9-14)21(28)26(22)16-11-10-15(29-2)12-17(16)30-3/h5-12H,4,13H2,1-3H3
InChIKeyLPNVGBFKILPMSI-UHFFFAOYSA-N
XLogP4.64
TPSA84.58 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.64
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 ethyl 2-[[6-(2,4-dimethoxyphenyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[6-(2,4-dimethoxyphenyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate (CID 3554818) is ethyl 2-[[6-(2,4-dimethoxyphenyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[6-(2,4-dimethoxyphenyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[6-(2,4-dimethoxyphenyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate is CCOC(=O)CSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)n1-c1ccc(OC)cc1OC.
What is the InChIKey of ethyl 2-[[6-(2,4-dimethoxyphenyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate?
The InChIKey is LPNVGBFKILPMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5S3/c1-4-31-18(27)13-33-22-24-20-19(34-23(32)25(20)14-8-6-5-7-9-14)21(28)26(22)16-11-10-15(29-2)12-17(16)30-3/h5-12H,4,13H2,1-3H3.
What are the key properties of ethyl 2-[[6-(2,4-dimethoxyphenyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate?
ethyl 2-[[6-(2,4-dimethoxyphenyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate has a molecular weight of 515.64 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(2,4-dimethoxyphenyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate is sourced from PubChem (CID 3554818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).