9-chloro-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one

C21H14ClN3O2S — CID 95920740

IUPAC9-chloro-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCc1oc(-c2ccccc2)nc1Cn1cnc2c(sc3cccc(Cl)c32)c1=O
InChIInChI=1S/C21H14ClN3O2S/c1-12-15(24-20(27-12)13-6-3-2-4-7-13)10-25-11-23-18-17-14(22)8-5-9-16(17)28-19(18)21(25)26/h2-9,11H,10H2,1H3
InChIKeyFRBTZOFHOLONCV-UHFFFAOYSA-N
MW407.88 g/mol
LogP5.28
Rot. Bonds3

About 9-chloro-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one

9-chloro-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 95920740) has the molecular formula C21H14ClN3O2S and a molecular weight of 407.88 g/mol. Its IUPAC name is 9-chloro-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name9-chloro-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID95920740
Molecular FormulaC21H14ClN3O2S
Molecular Weight407.88 g/mol
Exact Mass407.05
IUPAC Name9-chloro-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCc1oc(-c2ccccc2)nc1Cn1cnc2c(sc3cccc(Cl)c32)c1=O
InChIInChI=1S/C21H14ClN3O2S/c1-12-15(24-20(27-12)13-6-3-2-4-7-13)10-25-11-23-18-17-14(22)8-5-9-16(17)28-19(18)21(25)26/h2-9,11H,10H2,1H3
InChIKeyFRBTZOFHOLONCV-UHFFFAOYSA-N
XLogP5.28
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.88
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 9-chloro-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 95920740) is 9-chloro-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 9-chloro-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 9-chloro-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one is Cc1oc(-c2ccccc2)nc1Cn1cnc2c(sc3cccc(Cl)c32)c1=O.
What is the InChIKey of 9-chloro-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is FRBTZOFHOLONCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O2S/c1-12-15(24-20(27-12)13-6-3-2-4-7-13)10-25-11-23-18-17-14(22)8-5-9-16(17)28-19(18)21(25)26/h2-9,11H,10H2,1H3.
What are the key properties of 9-chloro-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one?
9-chloro-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 407.88 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 95920740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).