2-[7-(4-chlorophenyl)-2-[2-[2-(difluoromethyl)indazol-5-yl]-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid

C29H19ClF2N4O2S — CID 118907688

About 2-[7-(4-chlorophenyl)-2-[2-[2-(difluoromethyl)indazol-5-yl]-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid

2-[7-(4-chlorophenyl)-2-[2-[2-(difluoromethyl)indazol-5-yl]-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid (PubChem CID 118907688) has the molecular formula C29H19ClF2N4O2S and a molecular weight of 561.01 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-2-[2-[2-(difluoromethyl)indazol-5-yl]-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-(4-chlorophenyl)-2-[2-[2-(difluoromethyl)indazol-5-yl]-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid
• PubChem CID: 118907688
• Molecular Formula: C29H19ClF2N4O2S
• Molecular Weight: 561.01 g/mol
• Exact Mass: 560.09
• IUPAC Name: 2-[7-(4-chlorophenyl)-2-[2-[2-(difluoromethyl)indazol-5-yl]-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid
• SMILES: Cc1cc2nc(-c3ccnc(-c4ccc5nn(C(F)F)cc5c4)c3)sc2c(-c2ccc(Cl)cc2)c1CC(=O)O
• InChI: InChI=1S/C29H19ClF2N4O2S/c1-15-10-24-27(26(21(15)13-25(37)38)16-2-5-20(30)6-3-16)39-28(34-24)18-8-9-33-23(12-18)17-4-7-22-19(11-17)14-36(35-22)29(31)32/h2-12,14,29H,13H2,1H3,(H,37,38)
• InChIKey: HSEQEJBTMSCTOX-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 80.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.01
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-chlorophenyl)-2-[2-[2-(difluoromethyl)indazol-5-yl]-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid?

The IUPAC name of 2-[7-(4-chlorophenyl)-2-[2-[2-(difluoromethyl)indazol-5-yl]-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid (CID 118907688) is 2-[7-(4-chlorophenyl)-2-[2-[2-(difluoromethyl)indazol-5-yl]-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid.

What is the SMILES notation for 2-[7-(4-chlorophenyl)-2-[2-[2-(difluoromethyl)indazol-5-yl]-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid?

The canonical SMILES for 2-[7-(4-chlorophenyl)-2-[2-[2-(difluoromethyl)indazol-5-yl]-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid is Cc1cc2nc(-c3ccnc(-c4ccc5nn(C(F)F)cc5c4)c3)sc2c(-c2ccc(Cl)cc2)c1CC(=O)O.

What is the InChIKey of 2-[7-(4-chlorophenyl)-2-[2-[2-(difluoromethyl)indazol-5-yl]-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid?

The InChIKey is HSEQEJBTMSCTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19ClF2N4O2S/c1-15-10-24-27(26(21(15)13-25(37)38)16-2-5-20(30)6-3-16)39-28(34-24)18-8-9-33-23(12-18)17-4-7-22-19(11-17)14-36(35-22)29(31)32/h2-12,14,29H,13H2,1H3,(H,37,38).

What are the key properties of 2-[7-(4-chlorophenyl)-2-[2-[2-(difluoromethyl)indazol-5-yl]-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid?

2-[7-(4-chlorophenyl)-2-[2-[2-(difluoromethyl)indazol-5-yl]-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid has a molecular weight of 561.01 g/mol, XLogP of 8.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(4-chlorophenyl)-2-[2-[2-(difluoromethyl)indazol-5-yl]-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid is sourced from PubChem (CID 118907688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).