7-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C20H19N3O2S2 — CID 42885852

IUPAC7-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccc(-c2nc(CSCc3cc(=O)n4c(C)csc4n3)co2)c(C)c1
InChIInChI=1S/C20H19N3O2S2/c1-12-4-5-17(13(2)6-12)19-21-16(8-25-19)11-26-10-15-7-18(24)23-14(3)9-27-20(23)22-15/h4-9H,10-11H2,1-3H3
InChIKeyXMOBBZJXTPVJDO-UHFFFAOYSA-N
MW397.53 g/mol
LogP4.77
Rot. Bonds5

About 7-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 42885852) has the molecular formula C20H19N3O2S2 and a molecular weight of 397.53 g/mol. Its IUPAC name is 7-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID42885852
Molecular FormulaC20H19N3O2S2
Molecular Weight397.53 g/mol
Exact Mass397.09
IUPAC Name7-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccc(-c2nc(CSCc3cc(=O)n4c(C)csc4n3)co2)c(C)c1
InChIInChI=1S/C20H19N3O2S2/c1-12-4-5-17(13(2)6-12)19-21-16(8-25-19)11-26-10-15-7-18(24)23-14(3)9-27-20(23)22-15/h4-9H,10-11H2,1-3H3
InChIKeyXMOBBZJXTPVJDO-UHFFFAOYSA-N
XLogP4.77
TPSA60.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 42885852) is 7-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1ccc(-c2nc(CSCc3cc(=O)n4c(C)csc4n3)co2)c(C)c1.
What is the InChIKey of 7-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is XMOBBZJXTPVJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S2/c1-12-4-5-17(13(2)6-12)19-21-16(8-25-19)11-26-10-15-7-18(24)23-14(3)9-27-20(23)22-15/h4-9H,10-11H2,1-3H3.
What are the key properties of 7-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 397.53 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 42885852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).