N-[(E)-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-1-[2-[(2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-2-(3-methyl-1,2-dihydrobenzimidazol-2-yl)ethoxy]phenyl]-4-(1H-imidazol-2-yl)butylidene]amino]-1,3-benzothiazol-2-amine

C44H37N13OS3 — CID 145130242

IUPACN-[(E)-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-1-[2-[(2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-2-(3-methyl-1,2-dihydrobenzimidazol-2-yl)ethoxy]phenyl]-4-(1H-imidazol-2-yl)butylidene]amino]-1,3-benzothiazol-2-amine
SMILESCN1c2ccccc2NC1/C(COc1ccccc1/C(CC/C(=N\Nc1nc2ccccc2s1)c1ncc[nH]1)=N/Nc1nc2ccccc2s1)=N/Nc1nc2ccccc2s1
InChIInChI=1S/C44H37N13OS3/c1-57-35-17-7-3-13-29(35)47-41(57)34(53-56-44-50-32-16-6-11-21-39(32)61-44)26-58-36-18-8-2-12-27(36)28(51-54-42-48-30-14-4-9-19-37(30)59-42)22-23-33(40-45-24-25-46-40)52-55-43-49-31-15-5-10-20-38(31)60-43/h2-21,24-25,41,47H,22-23,26H2,1H3,(H,45,46)(H,48,54)(H,49,55)(H,50,56)/b51-28+,52-33+,53-34+
InChIKeyATESDIZNRFNYNP-PRWYXTLUSA-N
MW860.07 g/mol
LogP10.09
Rot. Bonds15

About N-[(E)-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-1-[2-[(2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-2-(3-methyl-1,2-dihydrobenzimidazol-2-yl)ethoxy]phenyl]-4-(1H-imidazol-2-yl)butylidene]amino]-1,3-benzothiazol-2-amine

N-[(E)-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-1-[2-[(2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-2-(3-methyl-1,2-dihydrobenzimidazol-2-yl)ethoxy]phenyl]-4-(1H-imidazol-2-yl)butylidene]amino]-1,3-benzothiazol-2-amine (PubChem CID 145130242) has the molecular formula C44H37N13OS3 and a molecular weight of 860.07 g/mol. Its IUPAC name is N-[(E)-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-1-[2-[(2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-2-(3-methyl-1,2-dihydrobenzimidazol-2-yl)ethoxy]phenyl]-4-(1H-imidazol-2-yl)butylidene]amino]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-1-[2-[(2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-2-(3-methyl-1,2-dihydrobenzimidazol-2-yl)ethoxy]phenyl]-4-(1H-imidazol-2-yl)butylidene]amino]-1,3-benzothiazol-2-amine
PubChem CID145130242
Molecular FormulaC44H37N13OS3
Molecular Weight860.07 g/mol
Exact Mass859.24
IUPAC NameN-[(E)-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-1-[2-[(2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-2-(3-methyl-1,2-dihydrobenzimidazol-2-yl)ethoxy]phenyl]-4-(1H-imidazol-2-yl)butylidene]amino]-1,3-benzothiazol-2-amine
SMILESCN1c2ccccc2NC1/C(COc1ccccc1/C(CC/C(=N\Nc1nc2ccccc2s1)c1ncc[nH]1)=N/Nc1nc2ccccc2s1)=N/Nc1nc2ccccc2s1
InChIInChI=1S/C44H37N13OS3/c1-57-35-17-7-3-13-29(35)47-41(57)34(53-56-44-50-32-16-6-11-21-39(32)61-44)26-58-36-18-8-2-12-27(36)28(51-54-42-48-30-14-4-9-19-37(30)59-42)22-23-33(40-45-24-25-46-40)52-55-43-49-31-15-5-10-20-38(31)60-43/h2-21,24-25,41,47H,22-23,26H2,1H3,(H,45,46)(H,48,54)(H,49,55)(H,50,56)/b51-28+,52-33+,53-34+
InChIKeyATESDIZNRFNYNP-PRWYXTLUSA-N
XLogP10.09
TPSA165.02 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.07
LogP ≤ 510.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]-4,5-dihydro-1H-imidazol-2-amine;2-[(1-methylpiperidin-4-yl)oxy-[3-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]methyl]-1,3-benzothiazole
CID 87427905
6-(1,3-benzothiazol-2-yl)-3-(3-methyl-2-pyrrolidin-2-yl-4,5-dihydro-3H-azepin-6-yl)-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine
CID 123511636
4-[1-(1,3-benzothiazol-2-yl)-3-(2H-chromen-2-yl)-4-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)triazol-2-yl]-1,2,3-benzothiadiazole
CID 141329185
1-(1H-benzimidazol-2-yl)-3-[2-(4-methoxyphenyl)ethyl]thiourea;1-[2-(2-ethoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea;1-(1H-imidazol-2-yl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 157727721
ethane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1H-indole;2-propan-2-ylthieno[2,3-b]pyridine
CID 158011391
6-tert-butyl-1H-benzimidazole;5-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-2,3-dihydro-1H-indene;2-tert-butyl-5,6-dimethyl-1H-benzimidazole;5-tert-butyl-2-methyl-1,3-benzothiazole;8-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine
CID 161479708
1H-benzimidazole;3H-1,3-benzothiazole-2-thione;2H-benzotriazole;3H-1,3-benzoxazole-2-thione;1,3-dihydrobenzimidazole-2-thione;2,3-dihydro-1H-imidazole;1,3-dihydroimidazole-2-thione;1,2-dihydropyrazine;5-phenyl-2H-tetrazole;1-phenyl-2H-tetrazole-5-thione;1H-pyrimidine-2-thione;1,3,4-thiadiazolidine-2,5-dithione
CID 161767575
2,6-dimethyl-1,3-benzothiazole;2-methyl-1H-benzimidazole;6-methyl-1,3-benzothiazole;6-methyl-3H-1,3-benzothiazol-2-one;5-methyl-2,3-dihydro-1-benzofuran;5-methyl-2-phenylpyridine;2-(4-methylphenyl)pyrimidine;2-methylpyridine;3-methylpyridine
CID 161890287
4-[2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;N,N-dimethyl-4-(6-methyl-1,3-benzothiazol-2-yl)aniline;N,N-dimethyl-1-thiophen-2-ylmethanamine;2-(1H-indol-3-yl)-N,N-dimethylethanamine;1-(1H-indol-3-yl)-N,N-dimethylmethanamine;2-(1H-indol-3-yl)-N-methylethanamine;1-(5-methoxy-1H-indol-3-yl)-N,N-dimethylmethanamine;N,N,1-triethylbenzimidazol-2-amine
CID 162188154
N-[(E)-1-(1H-benzimidazol-2-yl)ethylideneamino]-1,3-benzothiazol-2-amine;2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]phenol;2-[[2-[N-(1,3-benzothiazol-2-ylmethyl)-C-methylcarbonimidoyl]-4-pyridinyl]oxy]-N,N-dimethylethanamine;N,N-dimethyl-2-[[2-[(1-pyridin-2-ylethylideneamino)methyl]-1,3-benzothiazol-4-yl]oxy]ethanamine;N,N-dimethyl-2-[[2-[(1-pyridin-2-ylethylideneamino)methyl]-1,3-benzothiazol-6-yl]oxy]ethanamine;N-[(E)-1-(1H-imidazol-2-yl)ethylideneamino]-1,3-benzothiazol-2-amine
CID 172938779
N-[(E)-1-(1H-benzimidazol-2-yl)ethylideneamino]-1,3-benzothiazol-2-amine;2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]phenol;2-[[2-[N-(1,3-benzothiazol-2-ylmethyl)-C-methylcarbonimidoyl]-4-pyridinyl]oxy]-N,N-dimethylethanamine;2-[[6-[N-(1,3-benzothiazol-2-ylmethyl)-C-methylcarbonimidoyl]-2-pyridinyl]oxy]-N,N-dimethylethanamine;N,N-dimethyl-2-[[2-[(1-pyridin-2-ylethylideneamino)methyl]-1,3-benzothiazol-4-yl]oxy]ethanamine;N,N-dimethyl-2-[[2-[(1-pyridin-2-ylethylideneamino)methyl]-1,3-benzothiazol-6-yl]oxy]ethanamine;N-[(E)-1-(1H-imidazol-2-yl)ethylideneamino]-1,3-benzothiazol-2-amine
CID 172949075

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-1-[2-[(2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-2-(3-methyl-1,2-dihydrobenzimidazol-2-yl)ethoxy]phenyl]-4-(1H-imidazol-2-yl)butylidene]amino]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(E)-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-1-[2-[(2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-2-(3-methyl-1,2-dihydrobenzimidazol-2-yl)ethoxy]phenyl]-4-(1H-imidazol-2-yl)butylidene]amino]-1,3-benzothiazol-2-amine (CID 145130242) is N-[(E)-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-1-[2-[(2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-2-(3-methyl-1,2-dihydrobenzimidazol-2-yl)ethoxy]phenyl]-4-(1H-imidazol-2-yl)butylidene]amino]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(E)-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-1-[2-[(2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-2-(3-methyl-1,2-dihydrobenzimidazol-2-yl)ethoxy]phenyl]-4-(1H-imidazol-2-yl)butylidene]amino]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(E)-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-1-[2-[(2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-2-(3-methyl-1,2-dihydrobenzimidazol-2-yl)ethoxy]phenyl]-4-(1H-imidazol-2-yl)butylidene]amino]-1,3-benzothiazol-2-amine is CN1c2ccccc2NC1/C(COc1ccccc1/C(CC/C(=N\Nc1nc2ccccc2s1)c1ncc[nH]1)=N/Nc1nc2ccccc2s1)=N/Nc1nc2ccccc2s1.
What is the InChIKey of N-[(E)-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-1-[2-[(2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-2-(3-methyl-1,2-dihydrobenzimidazol-2-yl)ethoxy]phenyl]-4-(1H-imidazol-2-yl)butylidene]amino]-1,3-benzothiazol-2-amine?
The InChIKey is ATESDIZNRFNYNP-PRWYXTLUSA-N. The full InChI is InChI=1S/C44H37N13OS3/c1-57-35-17-7-3-13-29(35)47-41(57)34(53-56-44-50-32-16-6-11-21-39(32)61-44)26-58-36-18-8-2-12-27(36)28(51-54-42-48-30-14-4-9-19-37(30)59-42)22-23-33(40-45-24-25-46-40)52-55-43-49-31-15-5-10-20-38(31)60-43/h2-21,24-25,41,47H,22-23,26H2,1H3,(H,45,46)(H,48,54)(H,49,55)(H,50,56)/b51-28+,52-33+,53-34+.
What are the key properties of N-[(E)-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-1-[2-[(2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-2-(3-methyl-1,2-dihydrobenzimidazol-2-yl)ethoxy]phenyl]-4-(1H-imidazol-2-yl)butylidene]amino]-1,3-benzothiazol-2-amine?
N-[(E)-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-1-[2-[(2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-2-(3-methyl-1,2-dihydrobenzimidazol-2-yl)ethoxy]phenyl]-4-(1H-imidazol-2-yl)butylidene]amino]-1,3-benzothiazol-2-amine has a molecular weight of 860.07 g/mol, XLogP of 10.09, 15 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-1-[2-[(2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-2-(3-methyl-1,2-dihydrobenzimidazol-2-yl)ethoxy]phenyl]-4-(1H-imidazol-2-yl)butylidene]amino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 145130242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).