2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid

C34H30ClN3O5S — CID 123777870

About 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid

2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid (PubChem CID 123777870) has the molecular formula C34H30ClN3O5S and a molecular weight of 628.15 g/mol. Its IUPAC name is 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid
• PubChem CID: 123777870
• Molecular Formula: C34H30ClN3O5S
• Molecular Weight: 628.15 g/mol
• Exact Mass: 627.16
• IUPAC Name: 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid
• SMILES: Cc1cc2nc(-c3ccnc(-c4cccc5c4OCC(=O)N5C)c3)sc2c(-c2ccc(Cl)cc2OC(C)(C)C)c1CC(=O)O
• InChI: InChI=1S/C34H30ClN3O5S/c1-18-13-25-32(30(23(18)16-29(40)41)22-10-9-20(35)15-27(22)43-34(2,3)4)44-33(37-25)19-11-12-36-24(14-19)21-7-6-8-26-31(21)42-17-28(39)38(26)5/h6-15H,16-17H2,1-5H3,(H,40,41)
• InChIKey: RMQNTBWDHSQQFV-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.15
LogP ≤ 5	7.81
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]-5-methyl-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid?

The IUPAC name of 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid (CID 123777870) is 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid.

What is the SMILES notation for 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid?

The canonical SMILES for 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid is Cc1cc2nc(-c3ccnc(-c4cccc5c4OCC(=O)N5C)c3)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]-5-methyl-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid?

The InChIKey is RMQNTBWDHSQQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClN3O5S/c1-18-13-25-32(30(23(18)16-29(40)41)22-10-9-20(35)15-27(22)43-34(2,3)4)44-33(37-25)19-11-12-36-24(14-19)21-7-6-8-26-31(21)42-17-28(39)38(26)5/h6-15H,16-17H2,1-5H3,(H,40,41).

What are the key properties of 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid?

2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid has a molecular weight of 628.15 g/mol, XLogP of 7.81, 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]-5-methyl-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid is sourced from PubChem (CID 123777870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).