2-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfanyl)-3-(4-methylphenyl)quinazolin-4-one

C21H16N4OS2 — CID 2999809

IUPAC2-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfanyl)-3-(4-methylphenyl)quinazolin-4-one
SMILESCc1ccc(-n2c(SCc3cn4ccsc4n3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C21H16N4OS2/c1-14-6-8-16(9-7-14)25-19(26)17-4-2-3-5-18(17)23-21(25)28-13-15-12-24-10-11-27-20(24)22-15/h2-12H,13H2,1H3
InChIKeyZJZLRPAGGRICSC-UHFFFAOYSA-N
MW404.52 g/mol
LogP4.70
Rot. Bonds4

About 2-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfanyl)-3-(4-methylphenyl)quinazolin-4-one

2-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfanyl)-3-(4-methylphenyl)quinazolin-4-one (PubChem CID 2999809) has the molecular formula C21H16N4OS2 and a molecular weight of 404.52 g/mol. Its IUPAC name is 2-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfanyl)-3-(4-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfanyl)-3-(4-methylphenyl)quinazolin-4-one
PubChem CID2999809
Molecular FormulaC21H16N4OS2
Molecular Weight404.52 g/mol
Exact Mass404.08
IUPAC Name2-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfanyl)-3-(4-methylphenyl)quinazolin-4-one
SMILESCc1ccc(-n2c(SCc3cn4ccsc4n3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C21H16N4OS2/c1-14-6-8-16(9-7-14)25-19(26)17-4-2-3-5-18(17)23-21(25)28-13-15-12-24-10-11-27-20(24)22-15/h2-12H,13H2,1H3
InChIKeyZJZLRPAGGRICSC-UHFFFAOYSA-N
XLogP4.70
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-phenyl-5-imidazo[2,1-b]thiazolyl)benzamide
CID 786409
N-(3-(5-(2-(4-(2-(dimethylamino)ethyl)phenylamino)pyrimidin-4-yl)imidazo[2,1-b]thiazol-6-yl)phenyl)-2,6-difluorobenzamide
CID 46865992
7-(2-oxo-2-phenylethyl)-6-phenyl-7H-imidazo[2,1-b][1,3]thiazol-4-ium bromide
CID 2879421
N-(4-(diethylamino)phenyl)-3-methyl-6-phenylimidazo[2,1-b]thiazole-2-carboxamide
CID 16029593
6-(4-fluorophenyl)-N,3-dimethyl-N-phenylimidazo[2,1-b]thiazole-2-carboxamide
CID 16029632
N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]quinoline-2-carboxamide
CID 25232345
3-(difluoromethylsulfanyl)-N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
CID 25233238
N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]quinoline-3-carboxamide
CID 25233239
N-(3-(5-(2-(phenylamino)pyrimidin-4-yl)imidazo[2,1-b]thiazol-6-yl)phenyl)benzamide
CID 46886311
3-(4-Fluorophenyl)-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfanyl)quinazolin-4-one
CID 2998084
3-(2-Fluorophenyl)-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfanyl)quinazolin-4-one
CID 2998707
2-{[4-(2-Fluorophenyl)piperazin-1-yl]carbonyl}-3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole
CID 3241564

Frequently Asked Questions

What is the IUPAC name of 2-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfanyl)-3-(4-methylphenyl)quinazolin-4-one?
The IUPAC name of 2-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfanyl)-3-(4-methylphenyl)quinazolin-4-one (CID 2999809) is 2-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfanyl)-3-(4-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfanyl)-3-(4-methylphenyl)quinazolin-4-one?
The canonical SMILES for 2-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfanyl)-3-(4-methylphenyl)quinazolin-4-one is Cc1ccc(-n2c(SCc3cn4ccsc4n3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfanyl)-3-(4-methylphenyl)quinazolin-4-one?
The InChIKey is ZJZLRPAGGRICSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4OS2/c1-14-6-8-16(9-7-14)25-19(26)17-4-2-3-5-18(17)23-21(25)28-13-15-12-24-10-11-27-20(24)22-15/h2-12H,13H2,1H3.
What are the key properties of 2-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfanyl)-3-(4-methylphenyl)quinazolin-4-one?
2-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfanyl)-3-(4-methylphenyl)quinazolin-4-one has a molecular weight of 404.52 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfanyl)-3-(4-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 2999809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).