(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-phenylmorpholin-4-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C30H31ClN2O4S — CID 86700411

About (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-phenylmorpholin-4-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-phenylmorpholin-4-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86700411) has the molecular formula C30H31ClN2O4S and a molecular weight of 551.11 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-phenylmorpholin-4-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-phenylmorpholin-4-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 86700411
• Molecular Formula: C30H31ClN2O4S
• Molecular Weight: 551.11 g/mol
• Exact Mass: 550.17
• IUPAC Name: (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-phenylmorpholin-4-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc2nc(N3CCOC(c4ccccc4)C3)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C30H31ClN2O4S/c1-18-16-22-27(38-29(32-22)33-14-15-36-23(17-33)19-8-6-5-7-9-19)25(20-10-12-21(31)13-11-20)24(18)26(28(34)35)37-30(2,3)4/h5-13,16,23,26H,14-15,17H2,1-4H3,(H,34,35)/t23?,26-/m0/s1
• InChIKey: DLEGDRUGKZRHCA-NASUQTAISA-N
• XLogP: 7.44
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.11
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-phenylmorpholin-4-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-phenylmorpholin-4-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86700411) is (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-phenylmorpholin-4-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-phenylmorpholin-4-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-phenylmorpholin-4-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(N3CCOC(c4ccccc4)C3)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-phenylmorpholin-4-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is DLEGDRUGKZRHCA-NASUQTAISA-N. The full InChI is InChI=1S/C30H31ClN2O4S/c1-18-16-22-27(38-29(32-22)33-14-15-36-23(17-33)19-8-6-5-7-9-19)25(20-10-12-21(31)13-11-20)24(18)26(28(34)35)37-30(2,3)4/h5-13,16,23,26H,14-15,17H2,1-4H3,(H,34,35)/t23?,26-/m0/s1.

What are the key properties of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-phenylmorpholin-4-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-phenylmorpholin-4-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 551.11 g/mol, XLogP of 7.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-phenylmorpholin-4-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86700411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).