2-[(7S)-2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-(fluoromethyl)-6-azaspiro[3.4]octan-6-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid

C30H28Cl2FN3O5S — CID 130224923

About 2-[(7S)-2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-(fluoromethyl)-6-azaspiro[3.4]octan-6-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid

2-[(7S)-2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-(fluoromethyl)-6-azaspiro[3.4]octan-6-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid (PubChem CID 130224923) has the molecular formula C30H28Cl2FN3O5S and a molecular weight of 632.54 g/mol. Its IUPAC name is 2-[(7S)-2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-(fluoromethyl)-6-azaspiro[3.4]octan-6-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(7S)-2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-(fluoromethyl)-6-azaspiro[3.4]octan-6-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 130224923
• Molecular Formula: C30H28Cl2FN3O5S
• Molecular Weight: 632.54 g/mol
• Exact Mass: 631.11
• IUPAC Name: 2-[(7S)-2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-(fluoromethyl)-6-azaspiro[3.4]octan-6-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid
• SMILES: COc1cc(C(=O)O)cc2sc(N3CC4(CC(OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)C4)C[C@H]3CF)nc12
• InChI: InChI=1S/C30H28Cl2FN3O5S/c1-39-22-7-16(28(37)38)8-23-26(22)34-29(42-23)36-14-30(9-17(36)12-33)10-18(11-30)40-13-19-25(35-41-27(19)15-5-6-15)24-20(31)3-2-4-21(24)32/h2-4,7-8,15,17-18H,5-6,9-14H2,1H3,(H,37,38)/t17-,18?,30?/m0/s1
• InChIKey: XSMRFVHDZYYORQ-KWHGLGBYSA-N
• XLogP: 7.76
• TPSA: 97.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.54
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(7S)-2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-(fluoromethyl)-6-azaspiro[3.4]octan-6-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid?

The IUPAC name of 2-[(7S)-2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-(fluoromethyl)-6-azaspiro[3.4]octan-6-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid (CID 130224923) is 2-[(7S)-2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-(fluoromethyl)-6-azaspiro[3.4]octan-6-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid.

What is the SMILES notation for 2-[(7S)-2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-(fluoromethyl)-6-azaspiro[3.4]octan-6-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid?

The canonical SMILES for 2-[(7S)-2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-(fluoromethyl)-6-azaspiro[3.4]octan-6-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid is COc1cc(C(=O)O)cc2sc(N3CC4(CC(OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)C4)C[C@H]3CF)nc12.

What is the InChIKey of 2-[(7S)-2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-(fluoromethyl)-6-azaspiro[3.4]octan-6-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid?

The InChIKey is XSMRFVHDZYYORQ-KWHGLGBYSA-N. The full InChI is InChI=1S/C30H28Cl2FN3O5S/c1-39-22-7-16(28(37)38)8-23-26(22)34-29(42-23)36-14-30(9-17(36)12-33)10-18(11-30)40-13-19-25(35-41-27(19)15-5-6-15)24-20(31)3-2-4-21(24)32/h2-4,7-8,15,17-18H,5-6,9-14H2,1H3,(H,37,38)/t17-,18?,30?/m0/s1.

What are the key properties of 2-[(7S)-2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-(fluoromethyl)-6-azaspiro[3.4]octan-6-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid?

2-[(7S)-2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-(fluoromethyl)-6-azaspiro[3.4]octan-6-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 632.54 g/mol, XLogP of 7.76, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7S)-2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-(fluoromethyl)-6-azaspiro[3.4]octan-6-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 130224923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).