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

C20H15ClN2OS2 — CID 20873953

IUPAC7-[(4-chlorophenyl)methylsulfanylmethyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(CSCc2ccc(Cl)cc2)nc2scc(-c3ccccc3)n12
InChIInChI=1S/C20H15ClN2OS2/c21-16-8-6-14(7-9-16)11-25-12-17-10-19(24)23-18(13-26-20(23)22-17)15-4-2-1-3-5-15/h1-10,13H,11-12H2
InChIKeySWHHGSADNHUZBJ-UHFFFAOYSA-N
MW398.94 g/mol
LogP5.51
Rot. Bonds5

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

7-[(4-chlorophenyl)methylsulfanylmethyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 20873953) has the molecular formula C20H15ClN2OS2 and a molecular weight of 398.94 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methylsulfanylmethyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methylsulfanylmethyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID20873953
Molecular FormulaC20H15ClN2OS2
Molecular Weight398.94 g/mol
Exact Mass398.03
IUPAC Name7-[(4-chlorophenyl)methylsulfanylmethyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(CSCc2ccc(Cl)cc2)nc2scc(-c3ccccc3)n12
InChIInChI=1S/C20H15ClN2OS2/c21-16-8-6-14(7-9-16)11-25-12-17-10-19(24)23-18(13-26-20(23)22-17)15-4-2-1-3-5-15/h1-10,13H,11-12H2
InChIKeySWHHGSADNHUZBJ-UHFFFAOYSA-N
XLogP5.51
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 ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-(Chloromethyl)-3-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2363746
3-(4-Chlorophenyl)-7-methyl-5H-pyrimido[2,1-b][1,3]thiazol-5-one
CID 319068
2-[(4-chlorobenzyl)thio]-6-phenyl-4(3H)-pyrimidinone
CID 135450344
2-[(4-chlorophenyl)methylsulfanyl]-4-oxo-6-phenyl-1H-pyrimidine-5-carbonitrile
CID 135816287
3-(4-Chlorophenyl)-7-methyl-6-propyl-5H-pyrimido[2,1-b][1,3]thiazol-5-one
CID 330530
2-((2-chlorobenzyl)thio)-6-phenylpyrimidin-4(3H)-one
CID 135401798
2-[(2-Chloro-6-fluorophenyl)methylsulfanyl]-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2155166
2-[(4-Chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2155413
2-((2-chlorobenzyl)thio)-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 2155415
3-(4-chlorophenyl)-2-((3-fluorobenzyl)thio)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 2155442
3-(4-Chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2155443
3-(4-chlorophenyl)-2-((2-fluorobenzyl)thio)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 2155454

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methylsulfanylmethyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(4-chlorophenyl)methylsulfanylmethyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 20873953) is 7-[(4-chlorophenyl)methylsulfanylmethyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(4-chlorophenyl)methylsulfanylmethyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(4-chlorophenyl)methylsulfanylmethyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=c1cc(CSCc2ccc(Cl)cc2)nc2scc(-c3ccccc3)n12.
What is the InChIKey of 7-[(4-chlorophenyl)methylsulfanylmethyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is SWHHGSADNHUZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2OS2/c21-16-8-6-14(7-9-16)11-25-12-17-10-19(24)23-18(13-26-20(23)22-17)15-4-2-1-3-5-15/h1-10,13H,11-12H2.
What are the key properties of 7-[(4-chlorophenyl)methylsulfanylmethyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[(4-chlorophenyl)methylsulfanylmethyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 398.94 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methylsulfanylmethyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 20873953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).