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

C53H53Cl2N11O4S3 — CID 159593345

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

5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]acetyl]-6-chloro-1,3-dihydroindol-2-one;5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-hydroxyethyl]-6-chloro-1,3-dihydroindol-2-one;3-piperazin-1-yl-1,2-benzothiazole (PubChem CID 159593345) has the molecular formula C53H53Cl2N11O4S3 and a molecular weight of 1075.19 g/mol. Its IUPAC name is 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]acetyl]-6-chloro-1,3-dihydroindol-2-one;5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-hydroxyethyl]-6-chloro-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]acetyl]-6-chloro-1,3-dihydroindol-2-one;5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-hydroxyethyl]-6-chloro-1,3-dihydroindol-2-one;3-piperazin-1-yl-1,2-benzothiazole
• PubChem CID: 159593345
• Molecular Formula: C53H53Cl2N11O4S3
• Molecular Weight: 1075.19 g/mol
• Exact Mass: 1073.28
• IUPAC Name: 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]acetyl]-6-chloro-1,3-dihydroindol-2-one;5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-hydroxyethyl]-6-chloro-1,3-dihydroindol-2-one;3-piperazin-1-yl-1,2-benzothiazole
• SMILES: O=C1Cc2cc(C(=O)CN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1.O=C1Cc2cc(C(O)CN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1.c1ccc2c(N3CCNCC3)nsc2c1
• InChI: InChI=1S/C21H21ClN4O2S.C21H19ClN4O2S.C11H13N3S/c2*22-16-11-17-13(10-20(28)23-17)9-15(16)18(27)12-25-5-7-26(8-6-25)21-14-3-1-2-4-19(14)29-24-21;1-2-4-10-9(3-1)11(13-15-10)14-7-5-12-6-8-14/h1-4,9,11,18,27H,5-8,10,12H2,(H,23,28);1-4,9,11H,5-8,10,12H2,(H,23,28);1-4,12H,5-8H2
• InChIKey: MKNBYYXSVAJHII-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 162.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.19
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]acetyl]-6-chloro-1,3-dihydroindol-2-one;5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-hydroxyethyl]-6-chloro-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]acetyl]-6-chloro-1,3-dihydroindol-2-one;5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-hydroxyethyl]-6-chloro-1,3-dihydroindol-2-one;3-piperazin-1-yl-1,2-benzothiazole (CID 159593345) is 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]acetyl]-6-chloro-1,3-dihydroindol-2-one;5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-hydroxyethyl]-6-chloro-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]acetyl]-6-chloro-1,3-dihydroindol-2-one;5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-hydroxyethyl]-6-chloro-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]acetyl]-6-chloro-1,3-dihydroindol-2-one;5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-hydroxyethyl]-6-chloro-1,3-dihydroindol-2-one;3-piperazin-1-yl-1,2-benzothiazole is O=C1Cc2cc(C(=O)CN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1.O=C1Cc2cc(C(O)CN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1.c1ccc2c(N3CCNCC3)nsc2c1.

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

The InChIKey is MKNBYYXSVAJHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2S.C21H19ClN4O2S.C11H13N3S/c2*22-16-11-17-13(10-20(28)23-17)9-15(16)18(27)12-25-5-7-26(8-6-25)21-14-3-1-2-4-19(14)29-24-21;1-2-4-10-9(3-1)11(13-15-10)14-7-5-12-6-8-14/h1-4,9,11,18,27H,5-8,10,12H2,(H,23,28);1-4,9,11H,5-8,10,12H2,(H,23,28);1-4,12H,5-8H2.

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

5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]acetyl]-6-chloro-1,3-dihydroindol-2-one;5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-hydroxyethyl]-6-chloro-1,3-dihydroindol-2-one;3-piperazin-1-yl-1,2-benzothiazole has a molecular weight of 1075.19 g/mol, XLogP of 8.45, 9 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]acetyl]-6-chloro-1,3-dihydroindol-2-one;5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-hydroxyethyl]-6-chloro-1,3-dihydroindol-2-one;3-piperazin-1-yl-1,2-benzothiazole is sourced from PubChem (CID 159593345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).