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

C24H23ClN4O4S2 — CID 66779850

IUPAC5-(benzenesulfonylmethyl)-4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1c(Cl)cccc1Cn1c(CS(=O)(=O)c2ccccc2)nc(=O)c2sc(N3CCOCC3)nc21
InChIInChI=1S/C24H23ClN4O4S2/c1-16-17(6-5-9-19(16)25)14-29-20(15-35(31,32)18-7-3-2-4-8-18)26-23(30)21-22(29)27-24(34-21)28-10-12-33-13-11-28/h2-9H,10-15H2,1H3
InChIKeySHSVUBOQOBCLPU-UHFFFAOYSA-N
MW531.06 g/mol
LogP3.67
Rot. Bonds6

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

5-(benzenesulfonylmethyl)-4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 66779850) has the molecular formula C24H23ClN4O4S2 and a molecular weight of 531.06 g/mol. Its IUPAC name is 5-(benzenesulfonylmethyl)-4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(benzenesulfonylmethyl)-4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID66779850
Molecular FormulaC24H23ClN4O4S2
Molecular Weight531.06 g/mol
Exact Mass530.08
IUPAC Name5-(benzenesulfonylmethyl)-4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1c(Cl)cccc1Cn1c(CS(=O)(=O)c2ccccc2)nc(=O)c2sc(N3CCOCC3)nc21
InChIInChI=1S/C24H23ClN4O4S2/c1-16-17(6-5-9-19(16)25)14-29-20(15-35(31,32)18-7-3-2-4-8-18)26-23(30)21-22(29)27-24(34-21)28-10-12-33-13-11-28/h2-9H,10-15H2,1H3
InChIKeySHSVUBOQOBCLPU-UHFFFAOYSA-N
XLogP3.67
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.06
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonylmethyl)-4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-(benzenesulfonylmethyl)-4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 66779850) is 5-(benzenesulfonylmethyl)-4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-(benzenesulfonylmethyl)-4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-(benzenesulfonylmethyl)-4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one is Cc1c(Cl)cccc1Cn1c(CS(=O)(=O)c2ccccc2)nc(=O)c2sc(N3CCOCC3)nc21.
What is the InChIKey of 5-(benzenesulfonylmethyl)-4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is SHSVUBOQOBCLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O4S2/c1-16-17(6-5-9-19(16)25)14-29-20(15-35(31,32)18-7-3-2-4-8-18)26-23(30)21-22(29)27-24(34-21)28-10-12-33-13-11-28/h2-9H,10-15H2,1H3.
What are the key properties of 5-(benzenesulfonylmethyl)-4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
5-(benzenesulfonylmethyl)-4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 531.06 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonylmethyl)-4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 66779850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).