N-benzyl-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-cyclohexyl-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-(cyclohexylmethyl)-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-dodecyl-1,3-benzothiazol-2-amine

C96H112N12S4 — CID 172956277

IUPACN-benzyl-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-cyclohexyl-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-(cyclohexylmethyl)-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-dodecyl-1,3-benzothiazol-2-amine
SMILESCCCCCCCCCCCCN(/N=C/c1cc(C)ccc1C)c1nc2ccccc2s1.Cc1ccc(C)c(/C=N/N(CC2CCCCC2)c2nc3ccccc3s2)c1.Cc1ccc(C)c(/C=N/N(Cc2ccccc2)c2nc3ccccc3s2)c1.Cc1ccc(C)c(/C=N/N(c2nc3ccccc3s2)C2CCCCC2)c1
InChIInChI=1S/C28H39N3S.C23H27N3S.C23H21N3S.C22H25N3S/c1-4-5-6-7-8-9-10-11-12-15-20-31(28-30-26-16-13-14-17-27(26)32-28)29-22-25-21-23(2)18-19-24(25)3;2*1-17-12-13-18(2)20(14-17)15-24-26(16-19-8-4-3-5-9-19)23-25-21-10-6-7-11-22(21)27-23;1-16-12-13-17(2)18(14-16)15-23-25(19-8-4-3-5-9-19)22-24-20-10-6-7-11-21(20)26-22/h13-14,16-19,21-22H,4-12,15,20H2,1-3H3;6-7,10-15,19H,3-5,8-9,16H2,1-2H3;3-15H,16H2,1-2H3;6-7,10-15,19H,3-5,8-9H2,1-2H3/b29-22+;2*24-15+;23-15+
InChIKeyGGCNCKKPZKUSFU-HLKUWVNOSA-N
MW1562.30 g/mol
LogP27.05
Rot. Bonds28

About N-benzyl-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-cyclohexyl-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-(cyclohexylmethyl)-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-dodecyl-1,3-benzothiazol-2-amine

N-benzyl-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-cyclohexyl-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-(cyclohexylmethyl)-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-dodecyl-1,3-benzothiazol-2-amine (PubChem CID 172956277) has the molecular formula C96H112N12S4 and a molecular weight of 1562.30 g/mol. Its IUPAC name is N-benzyl-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-cyclohexyl-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-(cyclohexylmethyl)-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-dodecyl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-benzyl-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-cyclohexyl-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-(cyclohexylmethyl)-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-dodecyl-1,3-benzothiazol-2-amine
PubChem CID172956277
Molecular FormulaC96H112N12S4
Molecular Weight1562.30 g/mol
Exact Mass1560.80
IUPAC NameN-benzyl-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-cyclohexyl-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-(cyclohexylmethyl)-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-dodecyl-1,3-benzothiazol-2-amine
SMILESCCCCCCCCCCCCN(/N=C/c1cc(C)ccc1C)c1nc2ccccc2s1.Cc1ccc(C)c(/C=N/N(CC2CCCCC2)c2nc3ccccc3s2)c1.Cc1ccc(C)c(/C=N/N(Cc2ccccc2)c2nc3ccccc3s2)c1.Cc1ccc(C)c(/C=N/N(c2nc3ccccc3s2)C2CCCCC2)c1
InChIInChI=1S/C28H39N3S.C23H27N3S.C23H21N3S.C22H25N3S/c1-4-5-6-7-8-9-10-11-12-15-20-31(28-30-26-16-13-14-17-27(26)32-28)29-22-25-21-23(2)18-19-24(25)3;2*1-17-12-13-18(2)20(14-17)15-24-26(16-19-8-4-3-5-9-19)23-25-21-10-6-7-11-22(21)27-23;1-16-12-13-17(2)18(14-16)15-23-25(19-8-4-3-5-9-19)22-24-20-10-6-7-11-21(20)26-22/h13-14,16-19,21-22H,4-12,15,20H2,1-3H3;6-7,10-15,19H,3-5,8-9,16H2,1-2H3;3-15H,16H2,1-2H3;6-7,10-15,19H,3-5,8-9H2,1-2H3/b29-22+;2*24-15+;23-15+
InChIKeyGGCNCKKPZKUSFU-HLKUWVNOSA-N
XLogP27.05
TPSA113.96 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds28
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001562.30
LogP ≤ 527.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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-benzyl-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-cyclohexyl-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-(cyclohexylmethyl)-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-dodecyl-1,3-benzothiazol-2-amine with MolForge

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Related Compounds

N-hexyl-N-[(E)-[2-methyl-5-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 145326326
N-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-hexan-2-yl-1,3-benzothiazol-2-amine
CID 129146487
2-[(E)-[1,3-benzothiazol-2-yl(cyclohexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenol
CID 137167290
N-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-propan-2-yl-1,3-benzothiazol-2-amine
CID 129146480
[4-[2-(2-hydroxyethoxy)ethoxy]phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[[4-[4-[2-(2-hydroxyethoxy)ethoxy]phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate
CID 130426231
[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-hydroxyphenyl] 6-oxohexanoate
CID 137047670
N-cyclohexyl-N,6-dimethyl-1,3-benzothiazol-2-amine
CID 130399393
4-O-[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]naphthalen-2-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 168734528
4-O-[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[4-[4-(12-prop-2-enoyloxydodecoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(12-prop-2-enoyloxydodecoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 118187889
N-(2-butoxyethyl)-N-[(E)-ethylideneamino]-1,3-benzothiazol-2-amine
CID 162491231
4-O-[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl] cyclohexane-1,4-dicarboxylate
CID 130417180
N-(2-bromoethyl)-N-cyclohexyl-1,3-benzothiazol-2-amine
CID 80675483

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-cyclohexyl-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-(cyclohexylmethyl)-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-dodecyl-1,3-benzothiazol-2-amine?
The IUPAC name of N-benzyl-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-cyclohexyl-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-(cyclohexylmethyl)-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-dodecyl-1,3-benzothiazol-2-amine (CID 172956277) is N-benzyl-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-cyclohexyl-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-(cyclohexylmethyl)-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-dodecyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-benzyl-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-cyclohexyl-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-(cyclohexylmethyl)-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-dodecyl-1,3-benzothiazol-2-amine?
The canonical SMILES for N-benzyl-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-cyclohexyl-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-(cyclohexylmethyl)-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-dodecyl-1,3-benzothiazol-2-amine is CCCCCCCCCCCCN(/N=C/c1cc(C)ccc1C)c1nc2ccccc2s1.Cc1ccc(C)c(/C=N/N(CC2CCCCC2)c2nc3ccccc3s2)c1.Cc1ccc(C)c(/C=N/N(Cc2ccccc2)c2nc3ccccc3s2)c1.Cc1ccc(C)c(/C=N/N(c2nc3ccccc3s2)C2CCCCC2)c1.
What is the InChIKey of N-benzyl-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-cyclohexyl-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-(cyclohexylmethyl)-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-dodecyl-1,3-benzothiazol-2-amine?
The InChIKey is GGCNCKKPZKUSFU-HLKUWVNOSA-N. The full InChI is InChI=1S/C28H39N3S.C23H27N3S.C23H21N3S.C22H25N3S/c1-4-5-6-7-8-9-10-11-12-15-20-31(28-30-26-16-13-14-17-27(26)32-28)29-22-25-21-23(2)18-19-24(25)3;2*1-17-12-13-18(2)20(14-17)15-24-26(16-19-8-4-3-5-9-19)23-25-21-10-6-7-11-22(21)27-23;1-16-12-13-17(2)18(14-16)15-23-25(19-8-4-3-5-9-19)22-24-20-10-6-7-11-21(20)26-22/h13-14,16-19,21-22H,4-12,15,20H2,1-3H3;6-7,10-15,19H,3-5,8-9,16H2,1-2H3;3-15H,16H2,1-2H3;6-7,10-15,19H,3-5,8-9H2,1-2H3/b29-22+;2*24-15+;23-15+.
What are the key properties of N-benzyl-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-cyclohexyl-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-(cyclohexylmethyl)-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-dodecyl-1,3-benzothiazol-2-amine?
N-benzyl-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-cyclohexyl-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-(cyclohexylmethyl)-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-dodecyl-1,3-benzothiazol-2-amine has a molecular weight of 1562.30 g/mol, XLogP of 27.05, 28 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-cyclohexyl-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-(cyclohexylmethyl)-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-dodecyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 172956277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).