2-[[(1R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclopentyl]methyl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid;methyl 2-[[(1R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclopentyl]methyl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylate

C61H62Cl4N4O10S2 — CID 161302028

About 2-[[(1R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclopentyl]methyl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid;methyl 2-[[(1R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclopentyl]methyl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylate

2-[[(1R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclopentyl]methyl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid;methyl 2-[[(1R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclopentyl]methyl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylate (PubChem CID 161302028) has the molecular formula C61H62Cl4N4O10S2 and a molecular weight of 1217.13 g/mol. Its IUPAC name is 2-[[(1R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclopentyl]methyl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid;methyl 2-[[(1R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclopentyl]methyl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: 2-[[(1R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclopentyl]methyl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid;methyl 2-[[(1R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclopentyl]methyl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylate
• PubChem CID: 161302028
• Molecular Formula: C61H62Cl4N4O10S2
• Molecular Weight: 1217.13 g/mol
• Exact Mass: 1214.27
• IUPAC Name: 2-[[(1R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclopentyl]methyl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid;methyl 2-[[(1R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclopentyl]methyl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylate
• SMILES: CC(C)Oc1cc(C(=O)O)cc2sc(C[C@@H]3CCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)C3)nc12.COC(=O)c1cc(OC(C)C)c2nc(C[C@@H]3CCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)C3)sc2c1
• InChI: InChI=1S/C31H32Cl2N2O5S.C30H30Cl2N2O5S/c1-16(2)39-24-13-19(31(36)37-3)14-25-29(24)34-26(41-25)12-17-7-10-20(11-17)38-15-21-28(35-40-30(21)18-8-9-18)27-22(32)5-4-6-23(27)33;1-15(2)38-23-12-18(30(35)36)13-24-28(23)33-25(40-24)11-16-6-9-19(10-16)37-14-20-27(34-39-29(20)17-7-8-17)26-21(31)4-3-5-22(26)32/h4-6,13-14,16-18,20H,7-12,15H2,1-3H3;3-5,12-13,15-17,19H,6-11,14H2,1-2H3,(H,35,36)/t17-,20?;16-,19?/m11/s1
• InChIKey: VHTCHWJLHRIPAQ-FJLDSJRGSA-N
• XLogP: 17.19
• TPSA: 178.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1217.13
LogP ≤ 5	17.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclopentyl]methyl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid;methyl 2-[[(1R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclopentyl]methyl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylate?

The IUPAC name of 2-[[(1R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclopentyl]methyl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid;methyl 2-[[(1R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclopentyl]methyl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylate (CID 161302028) is 2-[[(1R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclopentyl]methyl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid;methyl 2-[[(1R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclopentyl]methyl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for 2-[[(1R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclopentyl]methyl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid;methyl 2-[[(1R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclopentyl]methyl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for 2-[[(1R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclopentyl]methyl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid;methyl 2-[[(1R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclopentyl]methyl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylate is CC(C)Oc1cc(C(=O)O)cc2sc(C[C@@H]3CCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)C3)nc12.COC(=O)c1cc(OC(C)C)c2nc(C[C@@H]3CCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)C3)sc2c1.

What is the InChIKey of 2-[[(1R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclopentyl]methyl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid;methyl 2-[[(1R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclopentyl]methyl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylate?

The InChIKey is VHTCHWJLHRIPAQ-FJLDSJRGSA-N. The full InChI is InChI=1S/C31H32Cl2N2O5S.C30H30Cl2N2O5S/c1-16(2)39-24-13-19(31(36)37-3)14-25-29(24)34-26(41-25)12-17-7-10-20(11-17)38-15-21-28(35-40-30(21)18-8-9-18)27-22(32)5-4-6-23(27)33;1-15(2)38-23-12-18(30(35)36)13-24-28(23)33-25(40-24)11-16-6-9-19(10-16)37-14-20-27(34-39-29(20)17-7-8-17)26-21(31)4-3-5-22(26)32/h4-6,13-14,16-18,20H,7-12,15H2,1-3H3;3-5,12-13,15-17,19H,6-11,14H2,1-2H3,(H,35,36)/t17-,20?;16-,19?/m11/s1.

What are the key properties of 2-[[(1R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclopentyl]methyl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid;methyl 2-[[(1R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclopentyl]methyl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylate?

2-[[(1R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclopentyl]methyl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid;methyl 2-[[(1R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclopentyl]methyl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylate has a molecular weight of 1217.13 g/mol, XLogP of 17.19, 20 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclopentyl]methyl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid;methyl 2-[[(1R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclopentyl]methyl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 161302028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).