2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid

C29H28ClN3O4S — CID 134290052

About 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid

2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid (PubChem CID 134290052) has the molecular formula C29H28ClN3O4S and a molecular weight of 550.08 g/mol. Its IUPAC name is 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid
• PubChem CID: 134290052
• Molecular Formula: C29H28ClN3O4S
• Molecular Weight: 550.08 g/mol
• Exact Mass: 549.15
• IUPAC Name: 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid
• SMILES: Cc1cc2nc(-c3ccnc(C4=CCOCC4)n3)sc2c(-c2ccc(Cl)cc2OC(C)(C)C)c1CC(=O)O
• InChI: InChI=1S/C29H28ClN3O4S/c1-16-13-22-26(38-28(33-22)21-7-10-31-27(32-21)17-8-11-36-12-9-17)25(20(16)15-24(34)35)19-6-5-18(30)14-23(19)37-29(2,3)4/h5-8,10,13-14H,9,11-12,15H2,1-4H3,(H,34,35)
• InChIKey: FCTWWDRFFUHWDL-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 94.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.08
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid?

The IUPAC name of 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid (CID 134290052) is 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid.

What is the SMILES notation for 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid?

The canonical SMILES for 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid is Cc1cc2nc(-c3ccnc(C4=CCOCC4)n3)sc2c(-c2ccc(Cl)cc2OC(C)(C)C)c1CC(=O)O.

What is the InChIKey of 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid?

The InChIKey is FCTWWDRFFUHWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O4S/c1-16-13-22-26(38-28(33-22)21-7-10-31-27(32-21)17-8-11-36-12-9-17)25(20(16)15-24(34)35)19-6-5-18(30)14-23(19)37-29(2,3)4/h5-8,10,13-14H,9,11-12,15H2,1-4H3,(H,34,35).

What are the key properties of 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid?

2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid has a molecular weight of 550.08 g/mol, XLogP of 6.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid is sourced from PubChem (CID 134290052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).