tetrapotassium;N-hexyl-N-[(E)-phenylmethylideneamino]-1,3-benzothiazol-2-amine;N-[(E)-phenylmethylideneamino]-1,3-benzothiazol-2-amine

C34H30K4N6S2 — CID 172966973

IUPACtetrapotassium;N-hexyl-N-[(E)-phenylmethylideneamino]-1,3-benzothiazol-2-amine;N-[(E)-phenylmethylideneamino]-1,3-benzothiazol-2-amine
SMILESCCCCCCN(/N=C/c1[c-]cc[c-]c1)c1nc2ccccc2s1.[K+].[K+].[K+].[K+].[c-]1cc[c-]c(/C=N/Nc2nc3ccccc3s2)c1
InChIInChI=1S/C20H21N3S.C14H9N3S.4K/c1-2-3-4-10-15-23(21-16-17-11-6-5-7-12-17)20-22-18-13-8-9-14-19(18)24-20;1-2-6-11(7-3-1)10-15-17-14-16-12-8-4-5-9-13(12)18-14;;;;/h5-6,8-9,12-14,16H,2-4,10,15H2,1H3;1-2,4-5,7-10H,(H,16,17);;;;/q2*-2;4*+1/b21-16+;15-10+;;;;
InChIKeyCPAPLRXIQDIDOI-AWPVFVAJSA-N
MW743.18 g/mol
LogP-3.32
Rot. Bonds11

About tetrapotassium;N-hexyl-N-[(E)-phenylmethylideneamino]-1,3-benzothiazol-2-amine;N-[(E)-phenylmethylideneamino]-1,3-benzothiazol-2-amine

tetrapotassium;N-hexyl-N-[(E)-phenylmethylideneamino]-1,3-benzothiazol-2-amine;N-[(E)-phenylmethylideneamino]-1,3-benzothiazol-2-amine (PubChem CID 172966973) has the molecular formula C34H30K4N6S2 and a molecular weight of 743.18 g/mol. Its IUPAC name is tetrapotassium;N-hexyl-N-[(E)-phenylmethylideneamino]-1,3-benzothiazol-2-amine;N-[(E)-phenylmethylideneamino]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Nametetrapotassium;N-hexyl-N-[(E)-phenylmethylideneamino]-1,3-benzothiazol-2-amine;N-[(E)-phenylmethylideneamino]-1,3-benzothiazol-2-amine
PubChem CID172966973
Molecular FormulaC34H30K4N6S2
Molecular Weight743.18 g/mol
Exact Mass742.05
IUPAC Nametetrapotassium;N-hexyl-N-[(E)-phenylmethylideneamino]-1,3-benzothiazol-2-amine;N-[(E)-phenylmethylideneamino]-1,3-benzothiazol-2-amine
SMILESCCCCCCN(/N=C/c1[c-]cc[c-]c1)c1nc2ccccc2s1.[K+].[K+].[K+].[K+].[c-]1cc[c-]c(/C=N/Nc2nc3ccccc3s2)c1
InChIInChI=1S/C20H21N3S.C14H9N3S.4K/c1-2-3-4-10-15-23(21-16-17-11-6-5-7-12-17)20-22-18-13-8-9-14-19(18)24-20;1-2-6-11(7-3-1)10-15-17-14-16-12-8-4-5-9-13(12)18-14;;;;/h5-6,8-9,12-14,16H,2-4,10,15H2,1H3;1-2,4-5,7-10H,(H,16,17);;;;/q2*-2;4*+1/b21-16+;15-10+;;;;
InChIKeyCPAPLRXIQDIDOI-AWPVFVAJSA-N
XLogP-3.32
TPSA65.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500743.18
LogP ≤ 5-3.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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

hexapotassium;2-(4,6-dimethyl-1-benzofuran-2-yl)-4,7-dihydro-1,3-benzothiazole-4,7-diide;N-hexyl-N-[(E)-phenylmethylideneamino]-1,3-benzothiazol-2-amine;N-[(E)-phenylmethylideneamino]-1,3-benzothiazol-2-amine
CID 172960500
N-[(E)-octadecylideneamino]-1,3-benzothiazol-2-amine
CID 88711623
N-(2-butoxyethyl)-N-[(E)-ethylideneamino]-1,3-benzothiazol-2-amine
CID 162491231
N-[(Z)-(3-methoxy-4-nonoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 110510761
N-[(E)-pyridin-4-ylmethylideneamino]-1,3-benzothiazol-2-amine
CID 6436791
[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-hydroxyphenyl] 6-oxohexanoate
CID 137047670
N-hexyl-N-[(E)-[2-methyl-5-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 145326326
[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxynaphthalen-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxynaphthalen-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxynaphthalen-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-[(E)-([1,3]thiazolo[4,5-b]pyrazin-2-ylhydrazinylidene)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 172924055
3-(1,3-benzothiazol-2-yl)-1-(2-hydroxyethyl)-1-pentylurea
CID 111119287
bis(2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol);cadmium
CID 135466896
N-[(2-bromophenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 4649808
4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzonitrile
CID 5099485

Frequently Asked Questions

What is the IUPAC name of tetrapotassium;N-hexyl-N-[(E)-phenylmethylideneamino]-1,3-benzothiazol-2-amine;N-[(E)-phenylmethylideneamino]-1,3-benzothiazol-2-amine?
The IUPAC name of tetrapotassium;N-hexyl-N-[(E)-phenylmethylideneamino]-1,3-benzothiazol-2-amine;N-[(E)-phenylmethylideneamino]-1,3-benzothiazol-2-amine (CID 172966973) is tetrapotassium;N-hexyl-N-[(E)-phenylmethylideneamino]-1,3-benzothiazol-2-amine;N-[(E)-phenylmethylideneamino]-1,3-benzothiazol-2-amine.
What is the SMILES notation for tetrapotassium;N-hexyl-N-[(E)-phenylmethylideneamino]-1,3-benzothiazol-2-amine;N-[(E)-phenylmethylideneamino]-1,3-benzothiazol-2-amine?
The canonical SMILES for tetrapotassium;N-hexyl-N-[(E)-phenylmethylideneamino]-1,3-benzothiazol-2-amine;N-[(E)-phenylmethylideneamino]-1,3-benzothiazol-2-amine is CCCCCCN(/N=C/c1[c-]cc[c-]c1)c1nc2ccccc2s1.[K+].[K+].[K+].[K+].[c-]1cc[c-]c(/C=N/Nc2nc3ccccc3s2)c1.
What is the InChIKey of tetrapotassium;N-hexyl-N-[(E)-phenylmethylideneamino]-1,3-benzothiazol-2-amine;N-[(E)-phenylmethylideneamino]-1,3-benzothiazol-2-amine?
The InChIKey is CPAPLRXIQDIDOI-AWPVFVAJSA-N. The full InChI is InChI=1S/C20H21N3S.C14H9N3S.4K/c1-2-3-4-10-15-23(21-16-17-11-6-5-7-12-17)20-22-18-13-8-9-14-19(18)24-20;1-2-6-11(7-3-1)10-15-17-14-16-12-8-4-5-9-13(12)18-14;;;;/h5-6,8-9,12-14,16H,2-4,10,15H2,1H3;1-2,4-5,7-10H,(H,16,17);;;;/q2*-2;4*+1/b21-16+;15-10+;;;;.
What are the key properties of tetrapotassium;N-hexyl-N-[(E)-phenylmethylideneamino]-1,3-benzothiazol-2-amine;N-[(E)-phenylmethylideneamino]-1,3-benzothiazol-2-amine?
tetrapotassium;N-hexyl-N-[(E)-phenylmethylideneamino]-1,3-benzothiazol-2-amine;N-[(E)-phenylmethylideneamino]-1,3-benzothiazol-2-amine has a molecular weight of 743.18 g/mol, XLogP of -3.32, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrapotassium;N-hexyl-N-[(E)-phenylmethylideneamino]-1,3-benzothiazol-2-amine;N-[(E)-phenylmethylideneamino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 172966973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).