1'-(6-acetyl-1,3-benzothiazol-2-yl)-5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[cyclopropane-1,3'-indole]-2'-one;4-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]butanoic acid;4-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]cyclohex-3-ene-1-carboxylic acid;3-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]propanoic acid

C115H95Cl8N9O19S — CID 158502607

About 1'-(6-acetyl-1,3-benzothiazol-2-yl)-5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[cyclopropane-1,3'-indole]-2'-one;4-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]butanoic acid;4-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]cyclohex-3-ene-1-carboxylic acid;3-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]propanoic acid

1'-(6-acetyl-1,3-benzothiazol-2-yl)-5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[cyclopropane-1,3'-indole]-2'-one;4-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]butanoic acid;4-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]cyclohex-3-ene-1-carboxylic acid;3-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]propanoic acid (PubChem CID 158502607) has the molecular formula C115H95Cl8N9O19S and a molecular weight of 2222.76 g/mol. Its IUPAC name is 1'-(6-acetyl-1,3-benzothiazol-2-yl)-5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[cyclopropane-1,3'-indole]-2'-one;4-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]butanoic acid;4-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]cyclohex-3-ene-1-carboxylic acid;3-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]propanoic acid.

Molecular Properties

• Compound Name: 1'-(6-acetyl-1,3-benzothiazol-2-yl)-5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[cyclopropane-1,3'-indole]-2'-one;4-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]butanoic acid;4-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]cyclohex-3-ene-1-carboxylic acid;3-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]propanoic acid
• PubChem CID: 158502607
• Molecular Formula: C115H95Cl8N9O19S
• Molecular Weight: 2222.76 g/mol
• Exact Mass: 2217.40
• IUPAC Name: 1'-(6-acetyl-1,3-benzothiazol-2-yl)-5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[cyclopropane-1,3'-indole]-2'-one;4-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]butanoic acid;4-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]cyclohex-3-ene-1-carboxylic acid;3-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]propanoic acid
• SMILES: CC(=O)c1ccc2nc(N3C(=O)C4(CC4)c4cc(OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)ccc43)sc2c1.O=C(O)C1CC=C(N2C(=O)C3(CC3)c3cc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)ccc32)CC1.O=C(O)CCCN1C(=O)C2(CC2)c2cc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)ccc21.O=C(O)CCN1C(=O)C2(CC2)c2cc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)ccc21
• InChI: InChI=1S/C32H23Cl2N3O4S.C30H26Cl2N2O5.C27H24Cl2N2O5.C26H22Cl2N2O5/c1-16(38)18-7-9-24-26(13-18)42-31(35-24)37-25-10-8-19(14-21(25)32(11-12-32)30(37)39)40-15-20-28(36-41-29(20)17-5-6-17)27-22(33)3-2-4-23(27)34;31-22-2-1-3-23(32)25(22)26-20(27(39-33-26)16-4-5-16)15-38-19-10-11-24-21(14-19)30(12-13-30)29(37)34(24)18-8-6-17(7-9-18)28(35)36;28-19-3-1-4-20(29)23(19)24-17(25(36-30-24)15-6-7-15)14-35-16-8-9-21-18(13-16)27(10-11-27)26(34)31(21)12-2-5-22(32)33;27-18-2-1-3-19(28)22(18)23-16(24(35-29-23)14-4-5-14)13-34-15-6-7-20-17(12-15)26(9-10-26)25(33)30(20)11-8-21(31)32/h2-4,7-10,13-14,17H,5-6,11-12,15H2,1H3;1-3,8,10-11,14,16-17H,4-7,9,12-13,15H2,(H,35,36);1,3-4,8-9,13,15H,2,5-7,10-12,14H2,(H,32,33);1-3,6-7,12,14H,4-5,8-11,13H2,(H,31,32)
• InChIKey: HKBRMSJLGABPQJ-UHFFFAOYSA-N
• XLogP: 28.18
• TPSA: 364.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 31
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2222.76
LogP ≤ 5	28.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 1'-(6-acetyl-1,3-benzothiazol-2-yl)-5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[cyclopropane-1,3'-indole]-2'-one;4-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]butanoic acid;4-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]cyclohex-3-ene-1-carboxylic acid;3-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]propanoic acid?

The IUPAC name of 1'-(6-acetyl-1,3-benzothiazol-2-yl)-5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[cyclopropane-1,3'-indole]-2'-one;4-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]butanoic acid;4-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]cyclohex-3-ene-1-carboxylic acid;3-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]propanoic acid (CID 158502607) is 1'-(6-acetyl-1,3-benzothiazol-2-yl)-5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[cyclopropane-1,3'-indole]-2'-one;4-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]butanoic acid;4-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]cyclohex-3-ene-1-carboxylic acid;3-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]propanoic acid.

What is the SMILES notation for 1'-(6-acetyl-1,3-benzothiazol-2-yl)-5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[cyclopropane-1,3'-indole]-2'-one;4-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]butanoic acid;4-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]cyclohex-3-ene-1-carboxylic acid;3-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]propanoic acid?

The canonical SMILES for 1'-(6-acetyl-1,3-benzothiazol-2-yl)-5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[cyclopropane-1,3'-indole]-2'-one;4-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]butanoic acid;4-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]cyclohex-3-ene-1-carboxylic acid;3-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]propanoic acid is CC(=O)c1ccc2nc(N3C(=O)C4(CC4)c4cc(OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)ccc43)sc2c1.O=C(O)C1CC=C(N2C(=O)C3(CC3)c3cc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)ccc32)CC1.O=C(O)CCCN1C(=O)C2(CC2)c2cc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)ccc21.O=C(O)CCN1C(=O)C2(CC2)c2cc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)ccc21.

What is the InChIKey of 1'-(6-acetyl-1,3-benzothiazol-2-yl)-5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[cyclopropane-1,3'-indole]-2'-one;4-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]butanoic acid;4-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]cyclohex-3-ene-1-carboxylic acid;3-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]propanoic acid?

The InChIKey is HKBRMSJLGABPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23Cl2N3O4S.C30H26Cl2N2O5.C27H24Cl2N2O5.C26H22Cl2N2O5/c1-16(38)18-7-9-24-26(13-18)42-31(35-24)37-25-10-8-19(14-21(25)32(11-12-32)30(37)39)40-15-20-28(36-41-29(20)17-5-6-17)27-22(33)3-2-4-23(27)34;31-22-2-1-3-23(32)25(22)26-20(27(39-33-26)16-4-5-16)15-38-19-10-11-24-21(14-19)30(12-13-30)29(37)34(24)18-8-6-17(7-9-18)28(35)36;28-19-3-1-4-20(29)23(19)24-17(25(36-30-24)15-6-7-15)14-35-16-8-9-21-18(13-16)27(10-11-27)26(34)31(21)12-2-5-22(32)33;27-18-2-1-3-19(28)22(18)23-16(24(35-29-23)14-4-5-14)13-34-15-6-7-20-17(12-15)26(9-10-26)25(33)30(20)11-8-21(31)32/h2-4,7-10,13-14,17H,5-6,11-12,15H2,1H3;1-3,8,10-11,14,16-17H,4-7,9,12-13,15H2,(H,35,36);1,3-4,8-9,13,15H,2,5-7,10-12,14H2,(H,32,33);1-3,6-7,12,14H,4-5,8-11,13H2,(H,31,32).

What are the key properties of 1'-(6-acetyl-1,3-benzothiazol-2-yl)-5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[cyclopropane-1,3'-indole]-2'-one;4-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]butanoic acid;4-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]cyclohex-3-ene-1-carboxylic acid;3-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]propanoic acid?

1'-(6-acetyl-1,3-benzothiazol-2-yl)-5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[cyclopropane-1,3'-indole]-2'-one;4-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]butanoic acid;4-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]cyclohex-3-ene-1-carboxylic acid;3-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]propanoic acid has a molecular weight of 2222.76 g/mol, XLogP of 28.18, 31 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(6-acetyl-1,3-benzothiazol-2-yl)-5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[cyclopropane-1,3'-indole]-2'-one;4-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]butanoic acid;4-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]cyclohex-3-ene-1-carboxylic acid;3-[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]propanoic acid is sourced from PubChem (CID 158502607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).