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

C20H17N3O2S3 — CID 4068576

IUPAC3-(3-methoxyphenyl)-6-(2-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCOc1cccc(-n2c(=S)sc3c(=O)n(-c4ccccc4C)c(SC)nc32)c1
InChIInChI=1S/C20H17N3O2S3/c1-12-7-4-5-10-15(12)23-18(24)16-17(21-19(23)27-3)22(20(26)28-16)13-8-6-9-14(11-13)25-2/h4-11H,1-3H3
InChIKeyQTGUNCAJGJAJSD-UHFFFAOYSA-N
MW427.58 g/mol
LogP5.01
Rot. Bonds4

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

3-(3-methoxyphenyl)-6-(2-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 4068576) has the molecular formula C20H17N3O2S3 and a molecular weight of 427.58 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-6-(2-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-6-(2-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID4068576
Molecular FormulaC20H17N3O2S3
Molecular Weight427.58 g/mol
Exact Mass427.05
IUPAC Name3-(3-methoxyphenyl)-6-(2-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCOc1cccc(-n2c(=S)sc3c(=O)n(-c4ccccc4C)c(SC)nc32)c1
InChIInChI=1S/C20H17N3O2S3/c1-12-7-4-5-10-15(12)23-18(24)16-17(21-19(23)27-3)22(20(26)28-16)13-8-6-9-14(11-13)25-2/h4-11H,1-3H3
InChIKeyQTGUNCAJGJAJSD-UHFFFAOYSA-N
XLogP5.01
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.58
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 3-(3-methoxyphenyl)-6-(2-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(3-methoxyphenyl)-6-(2-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 4068576) is 3-(3-methoxyphenyl)-6-(2-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(3-methoxyphenyl)-6-(2-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(3-methoxyphenyl)-6-(2-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is COc1cccc(-n2c(=S)sc3c(=O)n(-c4ccccc4C)c(SC)nc32)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-6-(2-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is QTGUNCAJGJAJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S3/c1-12-7-4-5-10-15(12)23-18(24)16-17(21-19(23)27-3)22(20(26)28-16)13-8-6-9-14(11-13)25-2/h4-11H,1-3H3.
What are the key properties of 3-(3-methoxyphenyl)-6-(2-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
3-(3-methoxyphenyl)-6-(2-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 427.58 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-6-(2-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 4068576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).