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

C19H15ClN2OS2 — CID 20881304

IUPAC3-(4-chlorophenyl)-4-propan-2-yl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
SMILESCC(C)n1c(=O)c2ccccc2n2c(=S)sc(-c3ccc(Cl)cc3)c12
InChIInChI=1S/C19H15ClN2OS2/c1-11(2)21-17-16(12-7-9-13(20)10-8-12)25-19(24)22(17)15-6-4-3-5-14(15)18(21)23/h3-11H,1-2H3
InChIKeyONIOWNVKIFZOFH-UHFFFAOYSA-N
MW386.93 g/mol
LogP5.95
Rot. Bonds2

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

3-(4-chlorophenyl)-4-propan-2-yl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one (PubChem CID 20881304) has the molecular formula C19H15ClN2OS2 and a molecular weight of 386.93 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-propan-2-yl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-propan-2-yl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
PubChem CID20881304
Molecular FormulaC19H15ClN2OS2
Molecular Weight386.93 g/mol
Exact Mass386.03
IUPAC Name3-(4-chlorophenyl)-4-propan-2-yl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
SMILESCC(C)n1c(=O)c2ccccc2n2c(=S)sc(-c3ccc(Cl)cc3)c12
InChIInChI=1S/C19H15ClN2OS2/c1-11(2)21-17-16(12-7-9-13(20)10-8-12)25-19(24)22(17)15-6-4-3-5-14(15)18(21)23/h3-11H,1-2H3
InChIKeyONIOWNVKIFZOFH-UHFFFAOYSA-N
XLogP5.95
TPSA26.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.93
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-diethoxyphenyl)-4-propan-2-yl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 20881350
3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 20881306
4-methyl-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 6622992
4-benzyl-3-(4-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 20931653
4-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 20881352
4-[(2-chloro-6-fluorophenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 20881346
N-[(2S)-butan-2-yl]-2-[3-(3-chlorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]acetamide
CID 92727184
4-[(2-fluorophenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 20881340
3-(3-chlorophenyl)-4-(3,3-dimethyl-2-oxobutyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 22588335
4-[(3-methylphenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 171146045
3-(4-bromophenyl)-4-(2-phenoxyethyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 20931661
3-(2,4-dichlorophenyl)-4-[(2-methylphenyl)methyl]-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 46295953

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-propan-2-yl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?
The IUPAC name of 3-(4-chlorophenyl)-4-propan-2-yl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one (CID 20881304) is 3-(4-chlorophenyl)-4-propan-2-yl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one.
What is the SMILES notation for 3-(4-chlorophenyl)-4-propan-2-yl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?
The canonical SMILES for 3-(4-chlorophenyl)-4-propan-2-yl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one is CC(C)n1c(=O)c2ccccc2n2c(=S)sc(-c3ccc(Cl)cc3)c12.
What is the InChIKey of 3-(4-chlorophenyl)-4-propan-2-yl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?
The InChIKey is ONIOWNVKIFZOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2OS2/c1-11(2)21-17-16(12-7-9-13(20)10-8-12)25-19(24)22(17)15-6-4-3-5-14(15)18(21)23/h3-11H,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-4-propan-2-yl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?
3-(4-chlorophenyl)-4-propan-2-yl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one has a molecular weight of 386.93 g/mol, XLogP of 5.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-propan-2-yl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one is sourced from PubChem (CID 20881304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).