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

C24H17BrN2O2S2 — CID 20931661

IUPAC3-(4-bromophenyl)-4-(2-phenoxyethyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
SMILESO=c1c2ccccc2n2c(=S)sc(-c3ccc(Br)cc3)c2n1CCOc1ccccc1
InChIInChI=1S/C24H17BrN2O2S2/c25-17-12-10-16(11-13-17)21-22-26(14-15-29-18-6-2-1-3-7-18)23(28)19-8-4-5-9-20(19)27(22)24(30)31-21/h1-13H,14-15H2
InChIKeyJBAIAGVSXWHTCM-UHFFFAOYSA-N
MW509.45 g/mol
LogP6.55
Rot. Bonds5

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

3-(4-bromophenyl)-4-(2-phenoxyethyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one (PubChem CID 20931661) has the molecular formula C24H17BrN2O2S2 and a molecular weight of 509.45 g/mol. Its IUPAC name is 3-(4-bromophenyl)-4-(2-phenoxyethyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-4-(2-phenoxyethyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
PubChem CID20931661
Molecular FormulaC24H17BrN2O2S2
Molecular Weight509.45 g/mol
Exact Mass507.99
IUPAC Name3-(4-bromophenyl)-4-(2-phenoxyethyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
SMILESO=c1c2ccccc2n2c(=S)sc(-c3ccc(Br)cc3)c2n1CCOc1ccccc1
InChIInChI=1S/C24H17BrN2O2S2/c25-17-12-10-16(11-13-17)21-22-26(14-15-29-18-6-2-1-3-7-18)23(28)19-8-4-5-9-20(19)27(22)24(30)31-21/h1-13H,14-15H2
InChIKeyJBAIAGVSXWHTCM-UHFFFAOYSA-N
XLogP6.55
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.45
LogP ≤ 56.55
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-(4-bromophenyl)-4-(2-phenoxyethyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?
The IUPAC name of 3-(4-bromophenyl)-4-(2-phenoxyethyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one (CID 20931661) is 3-(4-bromophenyl)-4-(2-phenoxyethyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one.
What is the SMILES notation for 3-(4-bromophenyl)-4-(2-phenoxyethyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?
The canonical SMILES for 3-(4-bromophenyl)-4-(2-phenoxyethyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one is O=c1c2ccccc2n2c(=S)sc(-c3ccc(Br)cc3)c2n1CCOc1ccccc1.
What is the InChIKey of 3-(4-bromophenyl)-4-(2-phenoxyethyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?
The InChIKey is JBAIAGVSXWHTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrN2O2S2/c25-17-12-10-16(11-13-17)21-22-26(14-15-29-18-6-2-1-3-7-18)23(28)19-8-4-5-9-20(19)27(22)24(30)31-21/h1-13H,14-15H2.
What are the key properties of 3-(4-bromophenyl)-4-(2-phenoxyethyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?
3-(4-bromophenyl)-4-(2-phenoxyethyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one has a molecular weight of 509.45 g/mol, XLogP of 6.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-4-(2-phenoxyethyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one is sourced from PubChem (CID 20931661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).