3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-[2-[(2Z)-2-(3-oxo-1H-inden-2-ylidene)hydrazinyl]-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)-2,3-dihydroinden-1-one

C34H21F3N6O2S2 — CID 167483135

IUPAC3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-[2-[(2Z)-2-(3-oxo-1H-inden-2-ylidene)hydrazinyl]-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)-2,3-dihydroinden-1-one
SMILESO=C1/C(=N\Nc2nc3cc(-c4cc5c(c(C(F)(F)F)c4)C(/C=N/Nc4nc6ccccc6s4)CC5=O)ccc3s2)Cc2ccccc21
InChIInChI=1S/C34H21F3N6O2S2/c35-34(36,37)23-12-19(11-22-27(44)15-20(30(22)23)16-38-42-32-39-24-7-3-4-8-28(24)46-32)17-9-10-29-25(13-17)40-33(47-29)43-41-26-14-18-5-1-2-6-21(18)31(26)45/h1-13,16,20H,14-15H2,(H,39,42)(H,40,43)/b38-16+,41-26-
InChIKeyUYGJPAUJTVSVGA-AWYKBDAISA-N
MW666.71 g/mol
LogP8.57
Rot. Bonds6

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

3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-[2-[(2Z)-2-(3-oxo-1H-inden-2-ylidene)hydrazinyl]-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)-2,3-dihydroinden-1-one (PubChem CID 167483135) has the molecular formula C34H21F3N6O2S2 and a molecular weight of 666.71 g/mol. Its IUPAC name is 3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-[2-[(2Z)-2-(3-oxo-1H-inden-2-ylidene)hydrazinyl]-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-[2-[(2Z)-2-(3-oxo-1H-inden-2-ylidene)hydrazinyl]-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)-2,3-dihydroinden-1-one
PubChem CID167483135
Molecular FormulaC34H21F3N6O2S2
Molecular Weight666.71 g/mol
Exact Mass666.11
IUPAC Name3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-[2-[(2Z)-2-(3-oxo-1H-inden-2-ylidene)hydrazinyl]-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)-2,3-dihydroinden-1-one
SMILESO=C1/C(=N\Nc2nc3cc(-c4cc5c(c(C(F)(F)F)c4)C(/C=N/Nc4nc6ccccc6s4)CC5=O)ccc3s2)Cc2ccccc21
InChIInChI=1S/C34H21F3N6O2S2/c35-34(36,37)23-12-19(11-22-27(44)15-20(30(22)23)16-38-42-32-39-24-7-3-4-8-28(24)46-32)17-9-10-29-25(13-17)40-33(47-29)43-41-26-14-18-5-1-2-6-21(18)31(26)45/h1-13,16,20H,14-15H2,(H,39,42)(H,40,43)/b38-16+,41-26-
InChIKeyUYGJPAUJTVSVGA-AWYKBDAISA-N
XLogP8.57
TPSA108.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.71
LogP ≤ 58.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-5-hydroxy-3H-inden-1-one
CID 167483037
(2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-5-bromo-3H-inden-1-one
CID 167483085
(2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-6-(diethylamino)-3H-inden-1-one
CID 167483103
(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
2-[(1,3-benzothiazol-2-ylamino)methylidene]-3H-inden-1-one
CID 76554065
N-(1,3-dihydroinden-2-ylideneamino)-1,3-benzothiazol-2-amine
CID 9017158
6-[(5E)-5-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl]pyridine-2-carboxylic acid
CID 71745695
6-[5-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl]pyridine-2-carboxylic acid
CID 78167295
N-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 3963202
6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-sulfonic acid
CID 87464146
(3Z)-3-(1,3-benzothiazol-2-ylhydrazinylidene)cyclopentan-1-one
CID 6521588
N-[(4-tert-butylcyclohexylidene)amino]-1,3-benzothiazol-2-amine
CID 4219871

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-[2-[(2Z)-2-(3-oxo-1H-inden-2-ylidene)hydrazinyl]-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)-2,3-dihydroinden-1-one?
The IUPAC name of 3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-[2-[(2Z)-2-(3-oxo-1H-inden-2-ylidene)hydrazinyl]-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)-2,3-dihydroinden-1-one (CID 167483135) is 3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-[2-[(2Z)-2-(3-oxo-1H-inden-2-ylidene)hydrazinyl]-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)-2,3-dihydroinden-1-one.
What is the SMILES notation for 3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-[2-[(2Z)-2-(3-oxo-1H-inden-2-ylidene)hydrazinyl]-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)-2,3-dihydroinden-1-one?
The canonical SMILES for 3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-[2-[(2Z)-2-(3-oxo-1H-inden-2-ylidene)hydrazinyl]-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)-2,3-dihydroinden-1-one is O=C1/C(=N\Nc2nc3cc(-c4cc5c(c(C(F)(F)F)c4)C(/C=N/Nc4nc6ccccc6s4)CC5=O)ccc3s2)Cc2ccccc21.
What is the InChIKey of 3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-[2-[(2Z)-2-(3-oxo-1H-inden-2-ylidene)hydrazinyl]-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)-2,3-dihydroinden-1-one?
The InChIKey is UYGJPAUJTVSVGA-AWYKBDAISA-N. The full InChI is InChI=1S/C34H21F3N6O2S2/c35-34(36,37)23-12-19(11-22-27(44)15-20(30(22)23)16-38-42-32-39-24-7-3-4-8-28(24)46-32)17-9-10-29-25(13-17)40-33(47-29)43-41-26-14-18-5-1-2-6-21(18)31(26)45/h1-13,16,20H,14-15H2,(H,39,42)(H,40,43)/b38-16+,41-26-.
What are the key properties of 3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-[2-[(2Z)-2-(3-oxo-1H-inden-2-ylidene)hydrazinyl]-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)-2,3-dihydroinden-1-one?
3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-[2-[(2Z)-2-(3-oxo-1H-inden-2-ylidene)hydrazinyl]-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)-2,3-dihydroinden-1-one has a molecular weight of 666.71 g/mol, XLogP of 8.57, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-[2-[(2Z)-2-(3-oxo-1H-inden-2-ylidene)hydrazinyl]-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)-2,3-dihydroinden-1-one is sourced from PubChem (CID 167483135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).