3-methyl-7-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C21H20N4OS2 — CID 8002302

IUPAC3-methyl-7-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(CSc3nc4c(n3-c3ccccc3)CCCC4)cc(=O)n12
InChIInChI=1S/C21H20N4OS2/c1-14-12-27-20-22-15(11-19(26)24(14)20)13-28-21-23-17-9-5-6-10-18(17)25(21)16-7-3-2-4-8-16/h2-4,7-8,11-12H,5-6,9-10,13H2,1H3
InChIKeyZARRKPWDYFKPQC-UHFFFAOYSA-N
MW408.55 g/mol
LogP4.42
Rot. Bonds4

About 3-methyl-7-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

3-methyl-7-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 8002302) has the molecular formula C21H20N4OS2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 3-methyl-7-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-methyl-7-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID8002302
Molecular FormulaC21H20N4OS2
Molecular Weight408.55 g/mol
Exact Mass408.11
IUPAC Name3-methyl-7-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(CSc3nc4c(n3-c3ccccc3)CCCC4)cc(=O)n12
InChIInChI=1S/C21H20N4OS2/c1-14-12-27-20-22-15(11-19(26)24(14)20)13-28-21-23-17-9-5-6-10-18(17)25(21)16-7-3-2-4-8-16/h2-4,7-8,11-12H,5-6,9-10,13H2,1H3
InChIKeyZARRKPWDYFKPQC-UHFFFAOYSA-N
XLogP4.42
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42986343
7-[[(2S)-2-hydroxy-2-phenylethyl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 94805990
7-[(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46815310
3-methyl-7-(phthalazin-1-ylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42946221
N-[3-[3-cyclopropyl-5-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 46593949
3-methyl-7-[(1-pentylbenzimidazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 112774735
7-[(4-tert-butylphenyl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42988467
2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyridine
CID 112787271
7-[[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46814969
[4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32932886
3-methyl-7-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 51245326
7-[(5-bromo-2-pyridinyl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42951128

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 3-methyl-7-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 8002302) is 3-methyl-7-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 3-methyl-7-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 3-methyl-7-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1csc2nc(CSc3nc4c(n3-c3ccccc3)CCCC4)cc(=O)n12.
What is the InChIKey of 3-methyl-7-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is ZARRKPWDYFKPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS2/c1-14-12-27-20-22-15(11-19(26)24(14)20)13-28-21-23-17-9-5-6-10-18(17)25(21)16-7-3-2-4-8-16/h2-4,7-8,11-12H,5-6,9-10,13H2,1H3.
What are the key properties of 3-methyl-7-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
3-methyl-7-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 408.55 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 8002302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).