N-[(E)-[3-[3-[(E)-[1,3-benzothiazol-2-yl-[2-(2-methoxyethoxy)ethyl]hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]-N-[2-(2-methoxyethoxy)ethyl]-1,3-benzothiazol-2-amine

C38H40N6O4S2 — CID 162697530

IUPACN-[(E)-[3-[3-[(E)-[1,3-benzothiazol-2-yl-[2-(2-methoxyethoxy)ethyl]hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]-N-[2-(2-methoxyethoxy)ethyl]-1,3-benzothiazol-2-amine
SMILESCOCCOCCN(/N=C/c1cccc(-c2cccc(/C=N/N(CCOCCOC)c3nc4ccccc4s3)c2)c1)c1nc2ccccc2s1
InChIInChI=1S/C38H40N6O4S2/c1-45-21-23-47-19-17-43(37-41-33-13-3-5-15-35(33)49-37)39-27-29-9-7-11-31(25-29)32-12-8-10-30(26-32)28-40-44(18-20-48-24-22-46-2)38-42-34-14-4-6-16-36(34)50-38/h3-16,25-28H,17-24H2,1-2H3/b39-27+,40-28+
InChIKeyWIURAVSZGXBIIP-SDOZPZOWSA-N
MW708.91 g/mol
LogP7.58
Rot. Bonds19

About N-[(E)-[3-[3-[(E)-[1,3-benzothiazol-2-yl-[2-(2-methoxyethoxy)ethyl]hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]-N-[2-(2-methoxyethoxy)ethyl]-1,3-benzothiazol-2-amine

N-[(E)-[3-[3-[(E)-[1,3-benzothiazol-2-yl-[2-(2-methoxyethoxy)ethyl]hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]-N-[2-(2-methoxyethoxy)ethyl]-1,3-benzothiazol-2-amine (PubChem CID 162697530) has the molecular formula C38H40N6O4S2 and a molecular weight of 708.91 g/mol. Its IUPAC name is N-[(E)-[3-[3-[(E)-[1,3-benzothiazol-2-yl-[2-(2-methoxyethoxy)ethyl]hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]-N-[2-(2-methoxyethoxy)ethyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-[3-[3-[(E)-[1,3-benzothiazol-2-yl-[2-(2-methoxyethoxy)ethyl]hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]-N-[2-(2-methoxyethoxy)ethyl]-1,3-benzothiazol-2-amine
PubChem CID162697530
Molecular FormulaC38H40N6O4S2
Molecular Weight708.91 g/mol
Exact Mass708.26
IUPAC NameN-[(E)-[3-[3-[(E)-[1,3-benzothiazol-2-yl-[2-(2-methoxyethoxy)ethyl]hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]-N-[2-(2-methoxyethoxy)ethyl]-1,3-benzothiazol-2-amine
SMILESCOCCOCCN(/N=C/c1cccc(-c2cccc(/C=N/N(CCOCCOC)c3nc4ccccc4s3)c2)c1)c1nc2ccccc2s1
InChIInChI=1S/C38H40N6O4S2/c1-45-21-23-47-19-17-43(37-41-33-13-3-5-15-35(33)49-37)39-27-29-9-7-11-31(25-29)32-12-8-10-30(26-32)28-40-44(18-20-48-24-22-46-2)38-42-34-14-4-6-16-36(34)50-38/h3-16,25-28H,17-24H2,1-2H3/b39-27+,40-28+
InChIKeyWIURAVSZGXBIIP-SDOZPZOWSA-N
XLogP7.58
TPSA93.90 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.91
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[(E)-[3-[3-[(E)-[1,3-benzothiazol-2-yl-[2-(2-methoxyethoxy)ethyl]hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]-N-[2-(2-methoxyethoxy)ethyl]-1,3-benzothiazol-2-amine with MolForge

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Related Compounds

N-(2-butoxyethyl)-N-[(E)-ethylideneamino]-1,3-benzothiazol-2-amine
CID 162491231
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl-[2-(2-methoxyethoxy)ethyl]hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate
CID 130417133
N-(1,3-benzothiazol-2-yl)-N-(benzylideneamino)acetamide
CID 7543215
2-[2-[amino(1,3-benzothiazol-2-yl)amino]ethoxy]ethanol
CID 139379111
methane;[4-(prop-2-enoyloxymethoxy)phenyl] 4-[[5-[(E)-[1,3-benzothiazol-2-yl-[2-(2-methoxyethoxy)ethyl]hydrazinylidene]methyl]-2-methyl-4-[[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate;[4-(prop-2-enoyloxymethoxy)phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl-[2-(2-methoxyethoxy)ethyl]hydrazinylidene]methyl]-4-[[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate;[4-(prop-2-enoyloxymethoxy)phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethyl]hydrazinylidene]methyl]-4-[[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate;[4-(prop-2-enoyloxymethoxy)phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl(2-prop-2-enoyloxyethyl)hydrazinylidene]methyl]-4-[[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate
CID 172948891
N-(1,3-benzothiazol-2-yl)-N-[(Z)-(4-ethoxyphenyl)methylideneamino]acetamide
CID 7543226
2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3-benzothiazole
CID 141369709
[4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[[4-[4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl-[2-(2-methoxyethoxy)ethyl]hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethyl]hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl(2-prop-2-enoyloxyethyl)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl-[2-(2-methoxyethoxy)ethyl]hydrazinylidene]methyl]-4-[[4-[4-(3-prop-2-enoyloxypropoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate
CID 172923832
N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 44945132
2-[[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]benzene-1,4-diol
CID 137101434
4-O-[3-[(E)-[1,3-benzothiazol-2-yl(2-prop-2-enoyloxyethyl)hydrazinylidene]methyl]-4-[4-(4-methylphenoxy)carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;6-methoxyhexyl prop-2-enoate
CID 172945894
4-O-[2-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[4-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxycarbonyl]cyclohexyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[2-(2-prop-2-enoyloxyethoxy)ethyl] cyclohexane-1,4-dicarboxylate;4-O-[2-[(E)-[1,3-benzothiazol-2-yl-[2-(2-methoxyethoxy)ethyl]hydrazinylidene]methyl]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate;4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[2-(2-methoxyethoxy)ethyl]hydrazinylidene]methyl]-4-[4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(4-prop-2-enoyloxybutoxy)phenyl] cyclohexane-1,4-dicarboxylate;4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethyl]hydrazinylidene]methyl]-4-[4-[4-(3-prop-2-enoyloxypropoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(3-prop-2-enoyloxypropoxy)phenyl] cyclohexane-1,4-dicarboxylate;[4-(4-prop-2-enoyloxybutoxy)phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl-[2-(2-methoxyethoxy)ethyl]hydrazinylidene]methyl]-4-[[4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate
CID 172944882

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-[3-[(E)-[1,3-benzothiazol-2-yl-[2-(2-methoxyethoxy)ethyl]hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]-N-[2-(2-methoxyethoxy)ethyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(E)-[3-[3-[(E)-[1,3-benzothiazol-2-yl-[2-(2-methoxyethoxy)ethyl]hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]-N-[2-(2-methoxyethoxy)ethyl]-1,3-benzothiazol-2-amine (CID 162697530) is N-[(E)-[3-[3-[(E)-[1,3-benzothiazol-2-yl-[2-(2-methoxyethoxy)ethyl]hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]-N-[2-(2-methoxyethoxy)ethyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(E)-[3-[3-[(E)-[1,3-benzothiazol-2-yl-[2-(2-methoxyethoxy)ethyl]hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]-N-[2-(2-methoxyethoxy)ethyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(E)-[3-[3-[(E)-[1,3-benzothiazol-2-yl-[2-(2-methoxyethoxy)ethyl]hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]-N-[2-(2-methoxyethoxy)ethyl]-1,3-benzothiazol-2-amine is COCCOCCN(/N=C/c1cccc(-c2cccc(/C=N/N(CCOCCOC)c3nc4ccccc4s3)c2)c1)c1nc2ccccc2s1.
What is the InChIKey of N-[(E)-[3-[3-[(E)-[1,3-benzothiazol-2-yl-[2-(2-methoxyethoxy)ethyl]hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]-N-[2-(2-methoxyethoxy)ethyl]-1,3-benzothiazol-2-amine?
The InChIKey is WIURAVSZGXBIIP-SDOZPZOWSA-N. The full InChI is InChI=1S/C38H40N6O4S2/c1-45-21-23-47-19-17-43(37-41-33-13-3-5-15-35(33)49-37)39-27-29-9-7-11-31(25-29)32-12-8-10-30(26-32)28-40-44(18-20-48-24-22-46-2)38-42-34-14-4-6-16-36(34)50-38/h3-16,25-28H,17-24H2,1-2H3/b39-27+,40-28+.
What are the key properties of N-[(E)-[3-[3-[(E)-[1,3-benzothiazol-2-yl-[2-(2-methoxyethoxy)ethyl]hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]-N-[2-(2-methoxyethoxy)ethyl]-1,3-benzothiazol-2-amine?
N-[(E)-[3-[3-[(E)-[1,3-benzothiazol-2-yl-[2-(2-methoxyethoxy)ethyl]hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]-N-[2-(2-methoxyethoxy)ethyl]-1,3-benzothiazol-2-amine has a molecular weight of 708.91 g/mol, XLogP of 7.58, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-[3-[(E)-[1,3-benzothiazol-2-yl-[2-(2-methoxyethoxy)ethyl]hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]-N-[2-(2-methoxyethoxy)ethyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 162697530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).