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

C23H21N3O5S3 — CID 3642700

IUPACethyl 2-[[3,6-bis(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2c(sc(=S)n2-c2ccccc2OC)c(=O)n1-c1ccccc1OC
InChIInChI=1S/C23H21N3O5S3/c1-4-31-18(27)13-33-22-24-20-19(21(28)26(22)15-10-6-8-12-17(15)30-3)34-23(32)25(20)14-9-5-7-11-16(14)29-2/h5-12H,4,13H2,1-3H3
InChIKeyGWQWTVTYUPVVKD-UHFFFAOYSA-N
MW515.64 g/mol
LogP4.64
Rot. Bonds8

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

ethyl 2-[[3,6-bis(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate (PubChem CID 3642700) has the molecular formula C23H21N3O5S3 and a molecular weight of 515.64 g/mol. Its IUPAC name is ethyl 2-[[3,6-bis(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[3,6-bis(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate
PubChem CID3642700
Molecular FormulaC23H21N3O5S3
Molecular Weight515.64 g/mol
Exact Mass515.06
IUPAC Nameethyl 2-[[3,6-bis(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2c(sc(=S)n2-c2ccccc2OC)c(=O)n1-c1ccccc1OC
InChIInChI=1S/C23H21N3O5S3/c1-4-31-18(27)13-33-22-24-20-19(21(28)26(22)15-10-6-8-12-17(15)30-3)34-23(32)25(20)14-9-5-7-11-16(14)29-2/h5-12H,4,13H2,1-3H3
InChIKeyGWQWTVTYUPVVKD-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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Related Compounds

3-(2-methoxyphenyl)-2-(propylthio)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 2155273
Ethyl 2-{[3-(4-chloro-3-methylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-2H,3H,6H,7H-[1,3]thiazolo[4,5-D]pyrimidin-5-YL]sulfanyl}acetate
CID 3539551
{[3-(3,4-Dimethylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-thioxo-2,3,6,7-tetrahydro[1,3]thiazolo[4,5-d]pyrimidin-5-yl]thio}acetic acid
CID 5071133
N-(4-fluorophenyl)-2-((3-(2-methoxyphenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 2155253
2-[[3-(4-Methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]thio]acetic acid ethyl ester
CID 2155316
Ethyl 2-((3-(4-ethoxyphenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetate
CID 3243148
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
{[3-(4-Ethoxyphenyl)-7-oxo-6-phenyl-2-thioxo-2,3,6,7-tetrahydro[1,3]thiazolo[4,5-d]pyrimidin-5-yl]thio}acetic acid
CID 3489342
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
4-Amino-3-(2-ethoxyphenyl)-N-(4-fluorophenyl)-2-sulfanylidene-2,3-dihydro-1,3-thiazole-5-carboxamide
CID 4082361
N-(4-methoxyphenyl)-2-((3-(2-methoxyphenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 5098651
{[3-(2-Ethoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-thioxo-2,3,6,7-tetrahydro[1,3]thiazolo[4,5-d]pyrimidin-5-yl]thio}acetic acid
CID 5143234

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3,6-bis(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[3,6-bis(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate (CID 3642700) is ethyl 2-[[3,6-bis(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[3,6-bis(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[3,6-bis(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate is CCOC(=O)CSc1nc2c(sc(=S)n2-c2ccccc2OC)c(=O)n1-c1ccccc1OC.
What is the InChIKey of ethyl 2-[[3,6-bis(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate?
The InChIKey is GWQWTVTYUPVVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5S3/c1-4-31-18(27)13-33-22-24-20-19(21(28)26(22)15-10-6-8-12-17(15)30-3)34-23(32)25(20)14-9-5-7-11-16(14)29-2/h5-12H,4,13H2,1-3H3.
What are the key properties of ethyl 2-[[3,6-bis(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate?
ethyl 2-[[3,6-bis(2-methoxyphenyl)-7-oxo-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-[[3,6-bis(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate is sourced from PubChem (CID 3642700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).