5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one;6-chloro-5-(2-chloroethyl)-1,3-dihydroindol-2-one;3-piperazin-1-yl-1,2-benzothiazole

C42H43Cl3N8O2S2 — CID 11366451

About 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one;6-chloro-5-(2-chloroethyl)-1,3-dihydroindol-2-one;3-piperazin-1-yl-1,2-benzothiazole

5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one;6-chloro-5-(2-chloroethyl)-1,3-dihydroindol-2-one;3-piperazin-1-yl-1,2-benzothiazole (PubChem CID 11366451) has the molecular formula C42H43Cl3N8O2S2 and a molecular weight of 862.35 g/mol. Its IUPAC name is 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one;6-chloro-5-(2-chloroethyl)-1,3-dihydroindol-2-one;3-piperazin-1-yl-1,2-benzothiazole.

Molecular Properties

• Compound Name: 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one;6-chloro-5-(2-chloroethyl)-1,3-dihydroindol-2-one;3-piperazin-1-yl-1,2-benzothiazole
• PubChem CID: 11366451
• Molecular Formula: C42H43Cl3N8O2S2
• Molecular Weight: 862.35 g/mol
• Exact Mass: 860.20
• IUPAC Name: 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one;6-chloro-5-(2-chloroethyl)-1,3-dihydroindol-2-one;3-piperazin-1-yl-1,2-benzothiazole
• SMILES: O=C1Cc2cc(CCCl)c(Cl)cc2N1.O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1.c1ccc2c(N3CCNCC3)nsc2c1
• InChI: InChI=1S/C21H21ClN4OS.C11H13N3S.C10H9Cl2NO/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21;1-2-4-10-9(3-1)11(13-15-10)14-7-5-12-6-8-14;11-2-1-6-3-7-4-10(14)13-9(7)5-8(6)12/h1-4,11,13H,5-10,12H2,(H,23,27);1-4,12H,5-8H2;3,5H,1-2,4H2,(H,13,14)
• InChIKey: GEMPZZAKCBJJGX-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 105.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.35
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one;6-chloro-5-(2-chloroethyl)-1,3-dihydroindol-2-one;3-piperazin-1-yl-1,2-benzothiazole?

The IUPAC name of 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one;6-chloro-5-(2-chloroethyl)-1,3-dihydroindol-2-one;3-piperazin-1-yl-1,2-benzothiazole (CID 11366451) is 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one;6-chloro-5-(2-chloroethyl)-1,3-dihydroindol-2-one;3-piperazin-1-yl-1,2-benzothiazole.

What is the SMILES notation for 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one;6-chloro-5-(2-chloroethyl)-1,3-dihydroindol-2-one;3-piperazin-1-yl-1,2-benzothiazole?

The canonical SMILES for 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one;6-chloro-5-(2-chloroethyl)-1,3-dihydroindol-2-one;3-piperazin-1-yl-1,2-benzothiazole is O=C1Cc2cc(CCCl)c(Cl)cc2N1.O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1.c1ccc2c(N3CCNCC3)nsc2c1.

What is the InChIKey of 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one;6-chloro-5-(2-chloroethyl)-1,3-dihydroindol-2-one;3-piperazin-1-yl-1,2-benzothiazole?

The InChIKey is GEMPZZAKCBJJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4OS.C11H13N3S.C10H9Cl2NO/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21;1-2-4-10-9(3-1)11(13-15-10)14-7-5-12-6-8-14;11-2-1-6-3-7-4-10(14)13-9(7)5-8(6)12/h1-4,11,13H,5-10,12H2,(H,23,27);1-4,12H,5-8H2;3,5H,1-2,4H2,(H,13,14).

What are the key properties of 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one;6-chloro-5-(2-chloroethyl)-1,3-dihydroindol-2-one;3-piperazin-1-yl-1,2-benzothiazole?

5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one;6-chloro-5-(2-chloroethyl)-1,3-dihydroindol-2-one;3-piperazin-1-yl-1,2-benzothiazole has a molecular weight of 862.35 g/mol, XLogP of 8.13, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one;6-chloro-5-(2-chloroethyl)-1,3-dihydroindol-2-one;3-piperazin-1-yl-1,2-benzothiazole is sourced from PubChem (CID 11366451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).