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

C51H41K6N7OS3 — CID 172960500

IUPAChexapotassium;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
SMILESCCCCCCN(/N=C/c1[c-]cc[c-]c1)c1nc2ccccc2s1.Cc1cc(C)c2cc(-c3nc4[c-]cc[c-]c4s3)oc2c1.[K+].[K+].[K+].[K+].[K+].[K+].[c-]1cc[c-]c(/C=N/Nc2nc3ccccc3s2)c1
InChIInChI=1S/C20H21N3S.C17H11NOS.C14H9N3S.6K/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;1-10-7-11(2)12-9-15(19-14(12)8-10)17-18-13-5-3-4-6-16(13)20-17;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;3-4,7-9H,1-2H3;1-2,4-5,7-10H,(H,16,17);;;;;;/q3*-2;6*+1/b21-16+;;15-10+;;;;;;
InChIKeyQPBDRDBWNWPASF-BZEDPAEFSA-N
MW1098.73 g/mol
LogP-4.39
Rot. Bonds12

About 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

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 (PubChem CID 172960500) has the molecular formula C51H41K6N7OS3 and a molecular weight of 1098.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namehexapotassium;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
PubChem CID172960500
Molecular FormulaC51H41K6N7OS3
Molecular Weight1098.73 g/mol
Exact Mass1097.04
IUPAC Namehexapotassium;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
SMILESCCCCCCN(/N=C/c1[c-]cc[c-]c1)c1nc2ccccc2s1.Cc1cc(C)c2cc(-c3nc4[c-]cc[c-]c4s3)oc2c1.[K+].[K+].[K+].[K+].[K+].[K+].[c-]1cc[c-]c(/C=N/Nc2nc3ccccc3s2)c1
InChIInChI=1S/C20H21N3S.C17H11NOS.C14H9N3S.6K/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;1-10-7-11(2)12-9-15(19-14(12)8-10)17-18-13-5-3-4-6-16(13)20-17;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;3-4,7-9H,1-2H3;1-2,4-5,7-10H,(H,16,17);;;;;;/q3*-2;6*+1/b21-16+;;15-10+;;;;;;
InChIKeyQPBDRDBWNWPASF-BZEDPAEFSA-N
XLogP-4.39
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001098.73
LogP ≤ 5-4.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCN(/N=C/c1[c-]cc[c-]c1)c1nc2ccccc2s1.Cc1cc(C)c2cc(-c3nc4[c-]cc[c-]c4s3)oc2c1.[K+].[K+].[K+].[K+].[K+].[K+].[c-]1cc[c-]c(/C=N/Nc2nc3ccccc3s2)c1.
What is the InChIKey of 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?
The InChIKey is QPBDRDBWNWPASF-BZEDPAEFSA-N. The full InChI is InChI=1S/C20H21N3S.C17H11NOS.C14H9N3S.6K/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;1-10-7-11(2)12-9-15(19-14(12)8-10)17-18-13-5-3-4-6-16(13)20-17;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;3-4,7-9H,1-2H3;1-2,4-5,7-10H,(H,16,17);;;;;;/q3*-2;6*+1/b21-16+;;15-10+;;;;;;.
What are the key properties of 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?
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 has a molecular weight of 1098.73 g/mol, XLogP of -4.39, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172960500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).