3-(3-chlorophenyl)-4-(3,3-dimethyl-2-oxobutyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one

C22H19ClN2O2S2 — CID 22588335

IUPAC3-(3-chlorophenyl)-4-(3,3-dimethyl-2-oxobutyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
SMILESCC(C)(C)C(=O)Cn1c(=O)c2ccccc2n2c(=S)sc(-c3cccc(Cl)c3)c12
InChIInChI=1S/C22H19ClN2O2S2/c1-22(2,3)17(26)12-24-19-18(13-7-6-8-14(23)11-13)29-21(28)25(19)16-10-5-4-9-15(16)20(24)27/h4-11H,12H2,1-3H3
InChIKeyUXYLHSMIGUWZRW-UHFFFAOYSA-N
MW442.99 g/mol
LogP5.98
Rot. Bonds3

About 3-(3-chlorophenyl)-4-(3,3-dimethyl-2-oxobutyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one

3-(3-chlorophenyl)-4-(3,3-dimethyl-2-oxobutyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one (PubChem CID 22588335) has the molecular formula C22H19ClN2O2S2 and a molecular weight of 442.99 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-4-(3,3-dimethyl-2-oxobutyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-4-(3,3-dimethyl-2-oxobutyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
PubChem CID22588335
Molecular FormulaC22H19ClN2O2S2
Molecular Weight442.99 g/mol
Exact Mass442.06
IUPAC Name3-(3-chlorophenyl)-4-(3,3-dimethyl-2-oxobutyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
SMILESCC(C)(C)C(=O)Cn1c(=O)c2ccccc2n2c(=S)sc(-c3cccc(Cl)c3)c12
InChIInChI=1S/C22H19ClN2O2S2/c1-22(2,3)17(26)12-24-19-18(13-7-6-8-14(23)11-13)29-21(28)25(19)16-10-5-4-9-15(16)20(24)27/h4-11H,12H2,1-3H3
InChIKeyUXYLHSMIGUWZRW-UHFFFAOYSA-N
XLogP5.98
TPSA43.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.99
LogP ≤ 55.98
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-(3-chlorophenyl)-4-(3,3-dimethyl-2-oxobutyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?
The IUPAC name of 3-(3-chlorophenyl)-4-(3,3-dimethyl-2-oxobutyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one (CID 22588335) is 3-(3-chlorophenyl)-4-(3,3-dimethyl-2-oxobutyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one.
What is the SMILES notation for 3-(3-chlorophenyl)-4-(3,3-dimethyl-2-oxobutyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?
The canonical SMILES for 3-(3-chlorophenyl)-4-(3,3-dimethyl-2-oxobutyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one is CC(C)(C)C(=O)Cn1c(=O)c2ccccc2n2c(=S)sc(-c3cccc(Cl)c3)c12.
What is the InChIKey of 3-(3-chlorophenyl)-4-(3,3-dimethyl-2-oxobutyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?
The InChIKey is UXYLHSMIGUWZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O2S2/c1-22(2,3)17(26)12-24-19-18(13-7-6-8-14(23)11-13)29-21(28)25(19)16-10-5-4-9-15(16)20(24)27/h4-11H,12H2,1-3H3.
What are the key properties of 3-(3-chlorophenyl)-4-(3,3-dimethyl-2-oxobutyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?
3-(3-chlorophenyl)-4-(3,3-dimethyl-2-oxobutyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one has a molecular weight of 442.99 g/mol, XLogP of 5.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-4-(3,3-dimethyl-2-oxobutyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one is sourced from PubChem (CID 22588335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).