3-(2-methylphenyl)-4-(2-phenoxyethyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one

C25H20N2O2S2 — CID 46295995

IUPAC3-(2-methylphenyl)-4-(2-phenoxyethyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
SMILESCc1ccccc1-c1sc(=S)n2c3ccccc3c(=O)n(CCOc3ccccc3)c12
InChIInChI=1S/C25H20N2O2S2/c1-17-9-5-6-12-19(17)22-23-26(15-16-29-18-10-3-2-4-11-18)24(28)20-13-7-8-14-21(20)27(23)25(30)31-22/h2-14H,15-16H2,1H3
InChIKeyHTJXSTHODUGHJX-UHFFFAOYSA-N
MW444.58 g/mol
LogP6.10
Rot. Bonds5

About 3-(2-methylphenyl)-4-(2-phenoxyethyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one

3-(2-methylphenyl)-4-(2-phenoxyethyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one (PubChem CID 46295995) has the molecular formula C25H20N2O2S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 3-(2-methylphenyl)-4-(2-phenoxyethyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one.

Molecular Properties

Compound Name3-(2-methylphenyl)-4-(2-phenoxyethyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
PubChem CID46295995
Molecular FormulaC25H20N2O2S2
Molecular Weight444.58 g/mol
Exact Mass444.10
IUPAC Name3-(2-methylphenyl)-4-(2-phenoxyethyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
SMILESCc1ccccc1-c1sc(=S)n2c3ccccc3c(=O)n(CCOc3ccccc3)c12
InChIInChI=1S/C25H20N2O2S2/c1-17-9-5-6-12-19(17)22-23-26(15-16-29-18-10-3-2-4-11-18)24(28)20-13-7-8-14-21(20)27(23)25(30)31-22/h2-14H,15-16H2,1H3
InChIKeyHTJXSTHODUGHJX-UHFFFAOYSA-N
XLogP6.10
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2-methylphenyl)-4-(2-phenoxyethyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?
The IUPAC name of 3-(2-methylphenyl)-4-(2-phenoxyethyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one (CID 46295995) is 3-(2-methylphenyl)-4-(2-phenoxyethyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one.
What is the SMILES notation for 3-(2-methylphenyl)-4-(2-phenoxyethyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?
The canonical SMILES for 3-(2-methylphenyl)-4-(2-phenoxyethyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one is Cc1ccccc1-c1sc(=S)n2c3ccccc3c(=O)n(CCOc3ccccc3)c12.
What is the InChIKey of 3-(2-methylphenyl)-4-(2-phenoxyethyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?
The InChIKey is HTJXSTHODUGHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O2S2/c1-17-9-5-6-12-19(17)22-23-26(15-16-29-18-10-3-2-4-11-18)24(28)20-13-7-8-14-21(20)27(23)25(30)31-22/h2-14H,15-16H2,1H3.
What are the key properties of 3-(2-methylphenyl)-4-(2-phenoxyethyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?
3-(2-methylphenyl)-4-(2-phenoxyethyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one has a molecular weight of 444.58 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-4-(2-phenoxyethyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one is sourced from PubChem (CID 46295995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).