(3Z)-3-[[6-[(1Z)-1-(1,3-benzothiazol-2-ylhydrazinylidene)-3,3-dimethyl-2H-inden-4-yl]-1,3-benzothiazol-2-yl]hydrazinylidene]-7-[2-[(2Z)-2-[6-(trifluoromethyl)-2,3-dihydroinden-1-ylidene]hydrazinyl]-1,3-benzothiazol-5-yl]inden-1-one

C51H36F3N9OS3 — CID 167483051

About (3Z)-3-[[6-[(1Z)-1-(1,3-benzothiazol-2-ylhydrazinylidene)-3,3-dimethyl-2H-inden-4-yl]-1,3-benzothiazol-2-yl]hydrazinylidene]-7-[2-[(2Z)-2-[6-(trifluoromethyl)-2,3-dihydroinden-1-ylidene]hydrazinyl]-1,3-benzothiazol-5-yl]inden-1-one

(3Z)-3-[[6-[(1Z)-1-(1,3-benzothiazol-2-ylhydrazinylidene)-3,3-dimethyl-2H-inden-4-yl]-1,3-benzothiazol-2-yl]hydrazinylidene]-7-[2-[(2Z)-2-[6-(trifluoromethyl)-2,3-dihydroinden-1-ylidene]hydrazinyl]-1,3-benzothiazol-5-yl]inden-1-one (PubChem CID 167483051) has the molecular formula C51H36F3N9OS3 and a molecular weight of 944.11 g/mol. Its IUPAC name is (3Z)-3-[[6-[(1Z)-1-(1,3-benzothiazol-2-ylhydrazinylidene)-3,3-dimethyl-2H-inden-4-yl]-1,3-benzothiazol-2-yl]hydrazinylidene]-7-[2-[(2Z)-2-[6-(trifluoromethyl)-2,3-dihydroinden-1-ylidene]hydrazinyl]-1,3-benzothiazol-5-yl]inden-1-one.

Molecular Properties

• Compound Name: (3Z)-3-[[6-[(1Z)-1-(1,3-benzothiazol-2-ylhydrazinylidene)-3,3-dimethyl-2H-inden-4-yl]-1,3-benzothiazol-2-yl]hydrazinylidene]-7-[2-[(2Z)-2-[6-(trifluoromethyl)-2,3-dihydroinden-1-ylidene]hydrazinyl]-1,3-benzothiazol-5-yl]inden-1-one
• PubChem CID: 167483051
• Molecular Formula: C51H36F3N9OS3
• Molecular Weight: 944.11 g/mol
• Exact Mass: 943.22
• IUPAC Name: (3Z)-3-[[6-[(1Z)-1-(1,3-benzothiazol-2-ylhydrazinylidene)-3,3-dimethyl-2H-inden-4-yl]-1,3-benzothiazol-2-yl]hydrazinylidene]-7-[2-[(2Z)-2-[6-(trifluoromethyl)-2,3-dihydroinden-1-ylidene]hydrazinyl]-1,3-benzothiazol-5-yl]inden-1-one
• SMILES: CC1(C)C/C(=N/Nc2nc3ccccc3s2)c2cccc(-c3ccc4nc(N/N=C5/CC(=O)c6c5cccc6-c5ccc6sc(N/N=C7/CCc8ccc(C(F)(F)F)cc87)nc6c5)sc4c3)c21
• InChI: InChI=1S/C51H36F3N9OS3/c1-50(2)25-40(60-63-47-55-36-11-3-4-12-42(36)65-47)33-10-6-8-31(46(33)50)28-15-19-37-44(22-28)67-48(56-37)62-59-38-24-41(64)45-30(7-5-9-32(38)45)27-16-20-43-39(21-27)57-49(66-43)61-58-35-18-14-26-13-17-29(23-34(26)35)51(52,53)54/h3-13,15-17,19-23H,14,18,24-25H2,1-2H3,(H,55,63)(H,56,62)(H,57,61)/b58-35-,59-38-,60-40-
• InChIKey: AGMYFLCMDYYKRE-WQYHPDCSSA-N
• XLogP: 13.53
• TPSA: 128.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.11
LogP ≤ 5	13.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[6-[(1Z)-1-(1,3-benzothiazol-2-ylhydrazinylidene)-3,3-dimethyl-2H-inden-4-yl]-1,3-benzothiazol-2-yl]hydrazinylidene]-7-[2-[(2Z)-2-[6-(trifluoromethyl)-2,3-dihydroinden-1-ylidene]hydrazinyl]-1,3-benzothiazol-5-yl]inden-1-one?

The IUPAC name of (3Z)-3-[[6-[(1Z)-1-(1,3-benzothiazol-2-ylhydrazinylidene)-3,3-dimethyl-2H-inden-4-yl]-1,3-benzothiazol-2-yl]hydrazinylidene]-7-[2-[(2Z)-2-[6-(trifluoromethyl)-2,3-dihydroinden-1-ylidene]hydrazinyl]-1,3-benzothiazol-5-yl]inden-1-one (CID 167483051) is (3Z)-3-[[6-[(1Z)-1-(1,3-benzothiazol-2-ylhydrazinylidene)-3,3-dimethyl-2H-inden-4-yl]-1,3-benzothiazol-2-yl]hydrazinylidene]-7-[2-[(2Z)-2-[6-(trifluoromethyl)-2,3-dihydroinden-1-ylidene]hydrazinyl]-1,3-benzothiazol-5-yl]inden-1-one.

What is the SMILES notation for (3Z)-3-[[6-[(1Z)-1-(1,3-benzothiazol-2-ylhydrazinylidene)-3,3-dimethyl-2H-inden-4-yl]-1,3-benzothiazol-2-yl]hydrazinylidene]-7-[2-[(2Z)-2-[6-(trifluoromethyl)-2,3-dihydroinden-1-ylidene]hydrazinyl]-1,3-benzothiazol-5-yl]inden-1-one?

The canonical SMILES for (3Z)-3-[[6-[(1Z)-1-(1,3-benzothiazol-2-ylhydrazinylidene)-3,3-dimethyl-2H-inden-4-yl]-1,3-benzothiazol-2-yl]hydrazinylidene]-7-[2-[(2Z)-2-[6-(trifluoromethyl)-2,3-dihydroinden-1-ylidene]hydrazinyl]-1,3-benzothiazol-5-yl]inden-1-one is CC1(C)C/C(=N/Nc2nc3ccccc3s2)c2cccc(-c3ccc4nc(N/N=C5/CC(=O)c6c5cccc6-c5ccc6sc(N/N=C7/CCc8ccc(C(F)(F)F)cc87)nc6c5)sc4c3)c21.

What is the InChIKey of (3Z)-3-[[6-[(1Z)-1-(1,3-benzothiazol-2-ylhydrazinylidene)-3,3-dimethyl-2H-inden-4-yl]-1,3-benzothiazol-2-yl]hydrazinylidene]-7-[2-[(2Z)-2-[6-(trifluoromethyl)-2,3-dihydroinden-1-ylidene]hydrazinyl]-1,3-benzothiazol-5-yl]inden-1-one?

The InChIKey is AGMYFLCMDYYKRE-WQYHPDCSSA-N. The full InChI is InChI=1S/C51H36F3N9OS3/c1-50(2)25-40(60-63-47-55-36-11-3-4-12-42(36)65-47)33-10-6-8-31(46(33)50)28-15-19-37-44(22-28)67-48(56-37)62-59-38-24-41(64)45-30(7-5-9-32(38)45)27-16-20-43-39(21-27)57-49(66-43)61-58-35-18-14-26-13-17-29(23-34(26)35)51(52,53)54/h3-13,15-17,19-23H,14,18,24-25H2,1-2H3,(H,55,63)(H,56,62)(H,57,61)/b58-35-,59-38-,60-40-.

What are the key properties of (3Z)-3-[[6-[(1Z)-1-(1,3-benzothiazol-2-ylhydrazinylidene)-3,3-dimethyl-2H-inden-4-yl]-1,3-benzothiazol-2-yl]hydrazinylidene]-7-[2-[(2Z)-2-[6-(trifluoromethyl)-2,3-dihydroinden-1-ylidene]hydrazinyl]-1,3-benzothiazol-5-yl]inden-1-one?

(3Z)-3-[[6-[(1Z)-1-(1,3-benzothiazol-2-ylhydrazinylidene)-3,3-dimethyl-2H-inden-4-yl]-1,3-benzothiazol-2-yl]hydrazinylidene]-7-[2-[(2Z)-2-[6-(trifluoromethyl)-2,3-dihydroinden-1-ylidene]hydrazinyl]-1,3-benzothiazol-5-yl]inden-1-one has a molecular weight of 944.11 g/mol, XLogP of 13.53, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[[6-[(1Z)-1-(1,3-benzothiazol-2-ylhydrazinylidene)-3,3-dimethyl-2H-inden-4-yl]-1,3-benzothiazol-2-yl]hydrazinylidene]-7-[2-[(2Z)-2-[6-(trifluoromethyl)-2,3-dihydroinden-1-ylidene]hydrazinyl]-1,3-benzothiazol-5-yl]inden-1-one is sourced from PubChem (CID 167483051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).