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

C20H17N3O2S3 — CID 3434376

IUPAC3-(4-ethoxyphenyl)-5-methylsulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCCOc1ccc(-n2c(=S)sc3c(=O)n(-c4ccccc4)c(SC)nc32)cc1
InChIInChI=1S/C20H17N3O2S3/c1-3-25-15-11-9-14(10-12-15)22-17-16(28-20(22)26)18(24)23(19(21-17)27-2)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3
InChIKeyOJNUTMBWSBAWSF-UHFFFAOYSA-N
MW427.58 g/mol
LogP5.09
Rot. Bonds5

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

3-(4-ethoxyphenyl)-5-methylsulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 3434376) has the molecular formula C20H17N3O2S3 and a molecular weight of 427.58 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-5-methylsulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-5-methylsulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID3434376
Molecular FormulaC20H17N3O2S3
Molecular Weight427.58 g/mol
Exact Mass427.05
IUPAC Name3-(4-ethoxyphenyl)-5-methylsulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCCOc1ccc(-n2c(=S)sc3c(=O)n(-c4ccccc4)c(SC)nc32)cc1
InChIInChI=1S/C20H17N3O2S3/c1-3-25-15-11-9-14(10-12-15)22-17-16(28-20(22)26)18(24)23(19(21-17)27-2)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3
InChIKeyOJNUTMBWSBAWSF-UHFFFAOYSA-N
XLogP5.09
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.58
LogP ≤ 55.09
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

(5Z)-5-benzylidene-3-(4-ethoxyphenyl)-2-(methylthio)-3,5-dihydro-4H-imidazol-4-one
CID 16188817
3-(4-Methoxyphenyl)-2-(4-methoxyphenyl)imino-4-thiazolidinone
CID 1241395
2-[(4-hydroxy-2-pyrimidinyl)thio]-N-(4-phenoxyphenyl)acetamide
CID 1299166
2-[(2E)-2-[(4-Ethoxyphenyl)imino]-4-oxo-1,3-thiazolidin-5-YL]-N-phenylacetamide
CID 135472706
3-(4-ethoxyphenyl)-2-(isopropylthio)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 756751
[4-Amino-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 1545986
N-(4-ethoxyphenyl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2155116
3-(4-Methoxyphenyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2155295
2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 2155300
2-[[3-(4-Methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]thio]acetic acid ethyl ester
CID 2155316
2-((3-(4-Ethoxyphenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 2155337
2-{[3-(4-ethoxyphenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl]thio}-N-(4-methoxyphenyl)acetamide
CID 3236493

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-5-methylsulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(4-ethoxyphenyl)-5-methylsulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 3434376) is 3-(4-ethoxyphenyl)-5-methylsulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(4-ethoxyphenyl)-5-methylsulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(4-ethoxyphenyl)-5-methylsulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is CCOc1ccc(-n2c(=S)sc3c(=O)n(-c4ccccc4)c(SC)nc32)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-5-methylsulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is OJNUTMBWSBAWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S3/c1-3-25-15-11-9-14(10-12-15)22-17-16(28-20(22)26)18(24)23(19(21-17)27-2)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3.
What are the key properties of 3-(4-ethoxyphenyl)-5-methylsulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
3-(4-ethoxyphenyl)-5-methylsulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 427.58 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-5-methylsulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 3434376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).