(2S)-2-[7-(8-fluoro-4-hydroxy-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[3-(1-methylindazol-5-yl)phenyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C38H36FN3O5S — CID 134289719

About (2S)-2-[7-(8-fluoro-4-hydroxy-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[3-(1-methylindazol-5-yl)phenyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[7-(8-fluoro-4-hydroxy-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[3-(1-methylindazol-5-yl)phenyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134289719) has the molecular formula C38H36FN3O5S and a molecular weight of 665.79 g/mol. Its IUPAC name is (2S)-2-[7-(8-fluoro-4-hydroxy-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[3-(1-methylindazol-5-yl)phenyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[7-(8-fluoro-4-hydroxy-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[3-(1-methylindazol-5-yl)phenyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 134289719
• Molecular Formula: C38H36FN3O5S
• Molecular Weight: 665.79 g/mol
• Exact Mass: 665.24
• IUPAC Name: (2S)-2-[7-(8-fluoro-4-hydroxy-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[3-(1-methylindazol-5-yl)phenyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc2nc(-c3cccc(-c4ccc5c(cnn5C)c4)c3)sc2c(-c2cc(F)c3c(c2C)C(O)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C38H36FN3O5S/c1-19-14-27-35(48-36(41-27)23-9-7-8-21(15-23)22-10-11-28-24(16-22)18-40-42(28)6)32(30(19)34(37(44)45)47-38(3,4)5)25-17-26(39)33-31(20(25)2)29(43)12-13-46-33/h7-11,14-18,29,34,43H,12-13H2,1-6H3,(H,44,45)/t29?,34-/m0/s1
• InChIKey: AVXFEUCLRGDCIB-IPIVTTNMSA-N
• XLogP: 8.70
• TPSA: 106.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.79
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-(8-fluoro-4-hydroxy-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[3-(1-methylindazol-5-yl)phenyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[7-(8-fluoro-4-hydroxy-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[3-(1-methylindazol-5-yl)phenyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134289719) is (2S)-2-[7-(8-fluoro-4-hydroxy-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[3-(1-methylindazol-5-yl)phenyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[7-(8-fluoro-4-hydroxy-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[3-(1-methylindazol-5-yl)phenyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[7-(8-fluoro-4-hydroxy-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[3-(1-methylindazol-5-yl)phenyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(-c3cccc(-c4ccc5c(cnn5C)c4)c3)sc2c(-c2cc(F)c3c(c2C)C(O)CCO3)c1[C@H](OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[7-(8-fluoro-4-hydroxy-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[3-(1-methylindazol-5-yl)phenyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is AVXFEUCLRGDCIB-IPIVTTNMSA-N. The full InChI is InChI=1S/C38H36FN3O5S/c1-19-14-27-35(48-36(41-27)23-9-7-8-21(15-23)22-10-11-28-24(16-22)18-40-42(28)6)32(30(19)34(37(44)45)47-38(3,4)5)25-17-26(39)33-31(20(25)2)29(43)12-13-46-33/h7-11,14-18,29,34,43H,12-13H2,1-6H3,(H,44,45)/t29?,34-/m0/s1.

What are the key properties of (2S)-2-[7-(8-fluoro-4-hydroxy-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[3-(1-methylindazol-5-yl)phenyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[7-(8-fluoro-4-hydroxy-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[3-(1-methylindazol-5-yl)phenyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 665.79 g/mol, XLogP of 8.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[7-(8-fluoro-4-hydroxy-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[3-(1-methylindazol-5-yl)phenyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134289719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).