7-[[(4-chlorophenyl)-phenylmethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C20H15ClN2OS2 — CID 86932182

IUPAC7-[[(4-chlorophenyl)-phenylmethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(CSC(c2ccccc2)c2ccc(Cl)cc2)nc2sccn12
InChIInChI=1S/C20H15ClN2OS2/c21-16-8-6-15(7-9-16)19(14-4-2-1-3-5-14)26-13-17-12-18(24)23-10-11-25-20(23)22-17/h1-12,19H,13H2
InChIKeyDAYCQYAWTNBREU-UHFFFAOYSA-N
MW398.94 g/mol
LogP5.43
Rot. Bonds5

About 7-[[(4-chlorophenyl)-phenylmethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[(4-chlorophenyl)-phenylmethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 86932182) has the molecular formula C20H15ClN2OS2 and a molecular weight of 398.94 g/mol. Its IUPAC name is 7-[[(4-chlorophenyl)-phenylmethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[(4-chlorophenyl)-phenylmethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID86932182
Molecular FormulaC20H15ClN2OS2
Molecular Weight398.94 g/mol
Exact Mass398.03
IUPAC Name7-[[(4-chlorophenyl)-phenylmethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(CSC(c2ccccc2)c2ccc(Cl)cc2)nc2sccn12
InChIInChI=1S/C20H15ClN2OS2/c21-16-8-6-15(7-9-16)19(14-4-2-1-3-5-14)26-13-17-12-18(24)23-10-11-25-20(23)22-17/h1-12,19H,13H2
InChIKeyDAYCQYAWTNBREU-UHFFFAOYSA-N
XLogP5.43
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.94
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-[(2-amino-4-chlorophenyl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 43251011
3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid
CID 66137594
N-[1-(3-chlorophenyl)propyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 75871875
7-[[[(1R)-1-phenylethyl]amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2714007
N-[(4-chlorophenyl)methyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 51168940
7-[[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 3448516
N-[4-[[(4-chlorophenyl)-phenylmethyl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 112777248
7-[(2-amino-4-methylphenyl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 43302546
7-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 3251293
7-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2415936
7-[[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 5217824
7-[[5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 19728977

Frequently Asked Questions

What is the IUPAC name of 7-[[(4-chlorophenyl)-phenylmethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[(4-chlorophenyl)-phenylmethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 86932182) is 7-[[(4-chlorophenyl)-phenylmethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[(4-chlorophenyl)-phenylmethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[(4-chlorophenyl)-phenylmethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=c1cc(CSC(c2ccccc2)c2ccc(Cl)cc2)nc2sccn12.
What is the InChIKey of 7-[[(4-chlorophenyl)-phenylmethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is DAYCQYAWTNBREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2OS2/c21-16-8-6-15(7-9-16)19(14-4-2-1-3-5-14)26-13-17-12-18(24)23-10-11-25-20(23)22-17/h1-12,19H,13H2.
What are the key properties of 7-[[(4-chlorophenyl)-phenylmethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[(4-chlorophenyl)-phenylmethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 398.94 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(4-chlorophenyl)-phenylmethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 86932182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).