5-[(2-chlorophenyl)methylsulfanyl]-3-(2-ethoxyphenyl)-6-(2-fluorophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C26H19ClFN3O2S3 — CID 3682468

IUPAC5-[(2-chlorophenyl)methylsulfanyl]-3-(2-ethoxyphenyl)-6-(2-fluorophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCCOc1ccccc1-n1c(=S)sc2c(=O)n(-c3ccccc3F)c(SCc3ccccc3Cl)nc21
InChIInChI=1S/C26H19ClFN3O2S3/c1-2-33-21-14-8-7-13-20(21)30-23-22(36-26(30)34)24(32)31(19-12-6-5-11-18(19)28)25(29-23)35-15-16-9-3-4-10-17(16)27/h3-14H,2,15H2,1H3
InChIKeyAOADVJHTJBRWRO-UHFFFAOYSA-N
MW556.11 g/mol
LogP7.45
Rot. Bonds7

About 5-[(2-chlorophenyl)methylsulfanyl]-3-(2-ethoxyphenyl)-6-(2-fluorophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

5-[(2-chlorophenyl)methylsulfanyl]-3-(2-ethoxyphenyl)-6-(2-fluorophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 3682468) has the molecular formula C26H19ClFN3O2S3 and a molecular weight of 556.11 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methylsulfanyl]-3-(2-ethoxyphenyl)-6-(2-fluorophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methylsulfanyl]-3-(2-ethoxyphenyl)-6-(2-fluorophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID3682468
Molecular FormulaC26H19ClFN3O2S3
Molecular Weight556.11 g/mol
Exact Mass555.03
IUPAC Name5-[(2-chlorophenyl)methylsulfanyl]-3-(2-ethoxyphenyl)-6-(2-fluorophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCCOc1ccccc1-n1c(=S)sc2c(=O)n(-c3ccccc3F)c(SCc3ccccc3Cl)nc21
InChIInChI=1S/C26H19ClFN3O2S3/c1-2-33-21-14-8-7-13-20(21)30-23-22(36-26(30)34)24(32)31(19-12-6-5-11-18(19)28)25(29-23)35-15-16-9-3-4-10-17(16)27/h3-14H,2,15H2,1H3
InChIKeyAOADVJHTJBRWRO-UHFFFAOYSA-N
XLogP7.45
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.11
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-(4-Chloro-3-methylphenyl)-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 5169870
2-chloro-N-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-N-(2-ethoxyphenyl)benzamide
CID 2357209
2-((3-fluorobenzyl)thio)-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 2155276
2-((3,4-dichlorobenzyl)thio)-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 2155291
2-(2-((3-chlorobenzyl)thio)-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-(2-ethoxyphenyl)acetamide
CID 136081024
2-[(4-Fluorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2155277
2-[(2-Chloro-6-fluorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2155289
3-(2-Ethoxyphenyl)-6-(4-fluorophenyl)-5-{[(3-fluorophenyl)methyl]sulfanyl}-2-sulfanylidene-2H,3H,6H,7H-[1,3]thiazolo[4,5-D]pyrimidin-7-one
CID 3552853
2-((3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-thioxo-2,3,6,7-tetrahydrothiazolo[4,5-d]pyrimidin-5-yl)thio)-N-phenethylacetamide
CID 3552854
3-(2-Ethoxyphenyl)-6-(4-fluorophenyl)-5-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}-2-sulfanylidene-2H,3H,6H,7H-[1,3]thiazolo[4,5-D]pyrimidin-7-one
CID 3552855
3-(2-Ethoxyphenyl)-6-(4-fluorophenyl)-5-{[(3-nitrophenyl)methyl]sulfanyl}-2-sulfanylidene-2H,3H,6H,7H-[1,3]thiazolo[4,5-D]pyrimidin-7-one
CID 3552856

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methylsulfanyl]-3-(2-ethoxyphenyl)-6-(2-fluorophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[(2-chlorophenyl)methylsulfanyl]-3-(2-ethoxyphenyl)-6-(2-fluorophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 3682468) is 5-[(2-chlorophenyl)methylsulfanyl]-3-(2-ethoxyphenyl)-6-(2-fluorophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[(2-chlorophenyl)methylsulfanyl]-3-(2-ethoxyphenyl)-6-(2-fluorophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[(2-chlorophenyl)methylsulfanyl]-3-(2-ethoxyphenyl)-6-(2-fluorophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is CCOc1ccccc1-n1c(=S)sc2c(=O)n(-c3ccccc3F)c(SCc3ccccc3Cl)nc21.
What is the InChIKey of 5-[(2-chlorophenyl)methylsulfanyl]-3-(2-ethoxyphenyl)-6-(2-fluorophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is AOADVJHTJBRWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClFN3O2S3/c1-2-33-21-14-8-7-13-20(21)30-23-22(36-26(30)34)24(32)31(19-12-6-5-11-18(19)28)25(29-23)35-15-16-9-3-4-10-17(16)27/h3-14H,2,15H2,1H3.
What are the key properties of 5-[(2-chlorophenyl)methylsulfanyl]-3-(2-ethoxyphenyl)-6-(2-fluorophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
5-[(2-chlorophenyl)methylsulfanyl]-3-(2-ethoxyphenyl)-6-(2-fluorophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 556.11 g/mol, XLogP of 7.45, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methylsulfanyl]-3-(2-ethoxyphenyl)-6-(2-fluorophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 3682468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).