4-[(3-chloro-2-methylphenyl)methyl]-5-methylsulfanyl-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C18H19ClN4O2S2 — CID 66780292

IUPAC4-[(3-chloro-2-methylphenyl)methyl]-5-methylsulfanyl-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCSc1nc(=O)c2sc(N3CCOCC3)nc2n1Cc1cccc(Cl)c1C
InChIInChI=1S/C18H19ClN4O2S2/c1-11-12(4-3-5-13(11)19)10-23-15-14(16(24)21-18(23)26-2)27-17(20-15)22-6-8-25-9-7-22/h3-5H,6-10H2,1-2H3
InChIKeyRGUKHUUKCRHKOB-UHFFFAOYSA-N
MW422.96 g/mol
LogP3.42
Rot. Bonds4

About 4-[(3-chloro-2-methylphenyl)methyl]-5-methylsulfanyl-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one

4-[(3-chloro-2-methylphenyl)methyl]-5-methylsulfanyl-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 66780292) has the molecular formula C18H19ClN4O2S2 and a molecular weight of 422.96 g/mol. Its IUPAC name is 4-[(3-chloro-2-methylphenyl)methyl]-5-methylsulfanyl-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[(3-chloro-2-methylphenyl)methyl]-5-methylsulfanyl-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID66780292
Molecular FormulaC18H19ClN4O2S2
Molecular Weight422.96 g/mol
Exact Mass422.06
IUPAC Name4-[(3-chloro-2-methylphenyl)methyl]-5-methylsulfanyl-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCSc1nc(=O)c2sc(N3CCOCC3)nc2n1Cc1cccc(Cl)c1C
InChIInChI=1S/C18H19ClN4O2S2/c1-11-12(4-3-5-13(11)19)10-23-15-14(16(24)21-18(23)26-2)27-17(20-15)22-6-8-25-9-7-22/h3-5H,6-10H2,1-2H3
InChIKeyRGUKHUUKCRHKOB-UHFFFAOYSA-N
XLogP3.42
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Thiazolo[4,5-d]pyrimidin-7(4H)-one, 5-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-(4-morpholinyl)-
CID 49778924
4-[(3-chloro-2-methylphenyl)methyl]-5-methyl-2-(4-morpholinyl)[1,3]thiazolo[4,5-d]pyrimidin-7(4H)-one
CID 66779813
5-cyclopropyl-4-{[2-methyl-3-(trifluoromethyl)phenyl]methyl}-2-(4-morpholinyl)[1,3]thiazolo[4,5-d]pyrimidin-7(4H)-one
CID 66779815
4-[(3-chloro-2-methylphenyl)methyl]-5-(methyloxy)-2-(4-morpholinyl)[1,3]thiazolo[4,5-d]pyrimidin-7(4H)-one
CID 66779989
5-amino-4-[(3-chloro-2-methylphenyl)methyl]-2-(4-morpholinyl)[1,3]thiazolo[4,5-d]pyrimidin-7(4H)-one
CID 66780007
5-Ethyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 66780100
{[4-[(3-Chloro-2-methylphenyl)methyl]-2-(4-morpholinyl)-7-oxo-4,7-dihydro[1,3]thiazolo[4,5-d]pyrimidin-5-yl]thio}acetic acid
CID 66780118
4-[(3-chloro-2-methylphenyl)methyl]-5-(hydroxymethyl)-2-(4-morpholinyl)[1,3]thiazolo[4,5-d]pyrimidin-7(4H)-one
CID 66780337
5-(hydroxymethyl)-4-{[2-methyl-3-(trifluoromethyl)phenyl]methyl}-2-(4-morpholinyl)[1,3]thiazolo[4,5-d]pyrimidin-7(4H)-one
CID 66780515
4-[[2-Methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 66779905
4-[(3-Chlorophenyl)methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 66779920
4-[[2-Methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-5-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 66780001

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-2-methylphenyl)methyl]-5-methylsulfanyl-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 4-[(3-chloro-2-methylphenyl)methyl]-5-methylsulfanyl-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 66780292) is 4-[(3-chloro-2-methylphenyl)methyl]-5-methylsulfanyl-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 4-[(3-chloro-2-methylphenyl)methyl]-5-methylsulfanyl-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 4-[(3-chloro-2-methylphenyl)methyl]-5-methylsulfanyl-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one is CSc1nc(=O)c2sc(N3CCOCC3)nc2n1Cc1cccc(Cl)c1C.
What is the InChIKey of 4-[(3-chloro-2-methylphenyl)methyl]-5-methylsulfanyl-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is RGUKHUUKCRHKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O2S2/c1-11-12(4-3-5-13(11)19)10-23-15-14(16(24)21-18(23)26-2)27-17(20-15)22-6-8-25-9-7-22/h3-5H,6-10H2,1-2H3.
What are the key properties of 4-[(3-chloro-2-methylphenyl)methyl]-5-methylsulfanyl-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
4-[(3-chloro-2-methylphenyl)methyl]-5-methylsulfanyl-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 422.96 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-2-methylphenyl)methyl]-5-methylsulfanyl-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 66780292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).