5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroinden-2-one;5-chloro-6-propyl-1,3-dihydroinden-2-one;molecular iodine;3-piperazin-1-yl-1,2-benzothiazole;triiodide

C45H48Cl2I5N6O2S2- — CID 159823056

About 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroinden-2-one;5-chloro-6-propyl-1,3-dihydroinden-2-one;molecular iodine;3-piperazin-1-yl-1,2-benzothiazole;triiodide

5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroinden-2-one;5-chloro-6-propyl-1,3-dihydroinden-2-one;molecular iodine;3-piperazin-1-yl-1,2-benzothiazole;triiodide (PubChem CID 159823056) has the molecular formula C45H48Cl2I5N6O2S2- and a molecular weight of 1474.48 g/mol. Its IUPAC name is 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroinden-2-one;5-chloro-6-propyl-1,3-dihydroinden-2-one;molecular iodine;3-piperazin-1-yl-1,2-benzothiazole;triiodide.

Molecular Properties

• Compound Name: 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroinden-2-one;5-chloro-6-propyl-1,3-dihydroinden-2-one;molecular iodine;3-piperazin-1-yl-1,2-benzothiazole;triiodide
• PubChem CID: 159823056
• Molecular Formula: C45H48Cl2I5N6O2S2-
• Molecular Weight: 1474.48 g/mol
• Exact Mass: 1472.79
• IUPAC Name: 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroinden-2-one;5-chloro-6-propyl-1,3-dihydroinden-2-one;molecular iodine;3-piperazin-1-yl-1,2-benzothiazole;triiodide
• SMILES: CCCc1cc2c(cc1Cl)CC(=O)C2.II.I[I-]I.O=C1Cc2cc(Cl)c(CCN3CCN(c4nsc5ccccc45)CC3)cc2C1.c1ccc2c(N3CCNCC3)nsc2c1
• InChI: InChI=1S/C22H22ClN3OS.C12H13ClO.C11H13N3S.I3.I2/c23-20-14-17-13-18(27)12-16(17)11-15(20)5-6-25-7-9-26(10-8-25)22-19-3-1-2-4-21(19)28-24-22;1-2-3-8-4-9-5-11(14)6-10(9)7-12(8)13;1-2-4-10-9(3-1)11(13-15-10)14-7-5-12-6-8-14;1-3-2;1-2/h1-4,11,14H,5-10,12-13H2;4,7H,2-3,5-6H2,1H3;1-4,12H,5-8H2;;/q;;;-1
• InChIKey: NZYBGASQQJVWRP-UHFFFAOYSA-N
• XLogP: 9.19
• TPSA: 81.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1474.48
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', '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-dihydroinden-2-one;5-chloro-6-propyl-1,3-dihydroinden-2-one;molecular iodine;3-piperazin-1-yl-1,2-benzothiazole;triiodide?

The IUPAC name of 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroinden-2-one;5-chloro-6-propyl-1,3-dihydroinden-2-one;molecular iodine;3-piperazin-1-yl-1,2-benzothiazole;triiodide (CID 159823056) is 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroinden-2-one;5-chloro-6-propyl-1,3-dihydroinden-2-one;molecular iodine;3-piperazin-1-yl-1,2-benzothiazole;triiodide.

What is the SMILES notation for 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroinden-2-one;5-chloro-6-propyl-1,3-dihydroinden-2-one;molecular iodine;3-piperazin-1-yl-1,2-benzothiazole;triiodide?

The canonical SMILES for 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroinden-2-one;5-chloro-6-propyl-1,3-dihydroinden-2-one;molecular iodine;3-piperazin-1-yl-1,2-benzothiazole;triiodide is CCCc1cc2c(cc1Cl)CC(=O)C2.II.I[I-]I.O=C1Cc2cc(Cl)c(CCN3CCN(c4nsc5ccccc45)CC3)cc2C1.c1ccc2c(N3CCNCC3)nsc2c1.

What is the InChIKey of 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroinden-2-one;5-chloro-6-propyl-1,3-dihydroinden-2-one;molecular iodine;3-piperazin-1-yl-1,2-benzothiazole;triiodide?

The InChIKey is NZYBGASQQJVWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3OS.C12H13ClO.C11H13N3S.I3.I2/c23-20-14-17-13-18(27)12-16(17)11-15(20)5-6-25-7-9-26(10-8-25)22-19-3-1-2-4-21(19)28-24-22;1-2-3-8-4-9-5-11(14)6-10(9)7-12(8)13;1-2-4-10-9(3-1)11(13-15-10)14-7-5-12-6-8-14;1-3-2;1-2/h1-4,11,14H,5-10,12-13H2;4,7H,2-3,5-6H2,1H3;1-4,12H,5-8H2;;/q;;;-1;.

What are the key properties of 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroinden-2-one;5-chloro-6-propyl-1,3-dihydroinden-2-one;molecular iodine;3-piperazin-1-yl-1,2-benzothiazole;triiodide?

5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroinden-2-one;5-chloro-6-propyl-1,3-dihydroinden-2-one;molecular iodine;3-piperazin-1-yl-1,2-benzothiazole;triiodide has a molecular weight of 1474.48 g/mol, XLogP of 9.19, 7 rotatable bonds, 1 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-dihydroinden-2-one;5-chloro-6-propyl-1,3-dihydroinden-2-one;molecular iodine;3-piperazin-1-yl-1,2-benzothiazole;triiodide is sourced from PubChem (CID 159823056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).