3-[(3-bromo-1,2-oxazol-5-yl)methyl]-7-chloro-2-(2-cyclopropyl-4,5-difluorophenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one

C23H13BrClF2N3O3S — CID 176750727

About 3-[(3-bromo-1,2-oxazol-5-yl)methyl]-7-chloro-2-(2-cyclopropyl-4,5-difluorophenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-[(3-bromo-1,2-oxazol-5-yl)methyl]-7-chloro-2-(2-cyclopropyl-4,5-difluorophenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 176750727) has the molecular formula C23H13BrClF2N3O3S and a molecular weight of 564.80 g/mol. Its IUPAC name is 3-[(3-bromo-1,2-oxazol-5-yl)methyl]-7-chloro-2-(2-cyclopropyl-4,5-difluorophenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[(3-bromo-1,2-oxazol-5-yl)methyl]-7-chloro-2-(2-cyclopropyl-4,5-difluorophenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 176750727
• Molecular Formula: C23H13BrClF2N3O3S
• Molecular Weight: 564.80 g/mol
• Exact Mass: 562.95
• IUPAC Name: 3-[(3-bromo-1,2-oxazol-5-yl)methyl]-7-chloro-2-(2-cyclopropyl-4,5-difluorophenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: O=c1c2c(nc(-c3cc(F)c(F)cc3C3CC3)n1Cc1cc(Br)no1)sc1c(O)c(Cl)ccc12
• InChI: InChI=1S/C23H13BrClF2N3O3S/c24-17-5-10(33-29-17)8-30-21(13-7-16(27)15(26)6-12(13)9-1-2-9)28-22-18(23(30)32)11-3-4-14(25)19(31)20(11)34-22/h3-7,9,31H,1-2,8H2
• InChIKey: NALXYWMOVKHOMA-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 81.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.80
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-1,2-oxazol-5-yl)methyl]-7-chloro-2-(2-cyclopropyl-4,5-difluorophenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 3-[(3-bromo-1,2-oxazol-5-yl)methyl]-7-chloro-2-(2-cyclopropyl-4,5-difluorophenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 176750727) is 3-[(3-bromo-1,2-oxazol-5-yl)methyl]-7-chloro-2-(2-cyclopropyl-4,5-difluorophenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 3-[(3-bromo-1,2-oxazol-5-yl)methyl]-7-chloro-2-(2-cyclopropyl-4,5-difluorophenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 3-[(3-bromo-1,2-oxazol-5-yl)methyl]-7-chloro-2-(2-cyclopropyl-4,5-difluorophenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1c2c(nc(-c3cc(F)c(F)cc3C3CC3)n1Cc1cc(Br)no1)sc1c(O)c(Cl)ccc12.

What is the InChIKey of 3-[(3-bromo-1,2-oxazol-5-yl)methyl]-7-chloro-2-(2-cyclopropyl-4,5-difluorophenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is NALXYWMOVKHOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13BrClF2N3O3S/c24-17-5-10(33-29-17)8-30-21(13-7-16(27)15(26)6-12(13)9-1-2-9)28-22-18(23(30)32)11-3-4-14(25)19(31)20(11)34-22/h3-7,9,31H,1-2,8H2.

What are the key properties of 3-[(3-bromo-1,2-oxazol-5-yl)methyl]-7-chloro-2-(2-cyclopropyl-4,5-difluorophenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one?

3-[(3-bromo-1,2-oxazol-5-yl)methyl]-7-chloro-2-(2-cyclopropyl-4,5-difluorophenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 564.80 g/mol, XLogP of 6.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-bromo-1,2-oxazol-5-yl)methyl]-7-chloro-2-(2-cyclopropyl-4,5-difluorophenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 176750727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).