potassium 4-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonate

C21H16Cl2KNO4S3 — CID 58209818

IUPACpotassium 4-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonate
SMILESC/C(=N\CC(=S)Cc1ccc(S(=O)(=O)[O-])cc1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O.[K+]
InChIInChI=1S/C21H17Cl2NO4S3.K/c1-12(17-11-30-21(20(17)25)14-4-7-18(22)19(23)9-14)24-10-15(29)8-13-2-5-16(6-3-13)31(26,27)28;/h2-7,9,11,25H,8,10H2,1H3,(H,26,27,28);/q;+1/p-1/b24-12+;
InChIKeyWYEIDZPDKDYEEQ-DFVQGABXSA-M
MW552.57 g/mol
LogP2.76
Rot. Bonds7

About potassium 4-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonate

potassium 4-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonate (PubChem CID 58209818) has the molecular formula C21H16Cl2KNO4S3 and a molecular weight of 552.57 g/mol. Its IUPAC name is potassium 4-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonate.

Molecular Properties

Compound Namepotassium 4-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonate
PubChem CID58209818
Molecular FormulaC21H16Cl2KNO4S3
Molecular Weight552.57 g/mol
Exact Mass550.93
IUPAC Namepotassium 4-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonate
SMILESC/C(=N\CC(=S)Cc1ccc(S(=O)(=O)[O-])cc1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O.[K+]
InChIInChI=1S/C21H17Cl2NO4S3.K/c1-12(17-11-30-21(20(17)25)14-4-7-18(22)19(23)9-14)24-10-15(29)8-13-2-5-16(6-3-13)31(26,27)28;/h2-7,9,11,25H,8,10H2,1H3,(H,26,27,28);/q;+1/p-1/b24-12+;
InChIKeyWYEIDZPDKDYEEQ-DFVQGABXSA-M
XLogP2.76
TPSA89.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.57
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze potassium 4-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonate 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 potassium 4-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonate?
The IUPAC name of potassium 4-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonate (CID 58209818) is potassium 4-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonate.
What is the SMILES notation for potassium 4-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonate?
The canonical SMILES for potassium 4-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonate is C/C(=N\CC(=S)Cc1ccc(S(=O)(=O)[O-])cc1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O.[K+].
What is the InChIKey of potassium 4-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonate?
The InChIKey is WYEIDZPDKDYEEQ-DFVQGABXSA-M. The full InChI is InChI=1S/C21H17Cl2NO4S3.K/c1-12(17-11-30-21(20(17)25)14-4-7-18(22)19(23)9-14)24-10-15(29)8-13-2-5-16(6-3-13)31(26,27)28;/h2-7,9,11,25H,8,10H2,1H3,(H,26,27,28);/q;+1/p-1/b24-12+;.
What are the key properties of potassium 4-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonate?
potassium 4-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonate has a molecular weight of 552.57 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonate is sourced from PubChem (CID 58209818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).