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

C21H18Cl2N2O3S3 — CID 58209684

IUPAC4-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide
SMILESC/C(=N\CC(=S)Cc1ccc(S(N)(=O)=O)cc1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C21H18Cl2N2O3S3/c1-12(17-11-30-21(20(17)26)14-4-7-18(22)19(23)9-14)25-10-15(29)8-13-2-5-16(6-3-13)31(24,27)28/h2-7,9,11,26H,8,10H2,1H3,(H2,24,27,28)/b25-12+
InChIKeyGXYZXWRDNFBJHE-BRJLIKDPSA-N
MW513.49 g/mol
LogP5.50
Rot. Bonds7

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

4-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide (PubChem CID 58209684) has the molecular formula C21H18Cl2N2O3S3 and a molecular weight of 513.49 g/mol. Its IUPAC name is 4-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide
PubChem CID58209684
Molecular FormulaC21H18Cl2N2O3S3
Molecular Weight513.49 g/mol
Exact Mass511.99
IUPAC Name4-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide
SMILESC/C(=N\CC(=S)Cc1ccc(S(N)(=O)=O)cc1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C21H18Cl2N2O3S3/c1-12(17-11-30-21(20(17)26)14-4-7-18(22)19(23)9-14)25-10-15(29)8-13-2-5-16(6-3-13)31(24,27)28/h2-7,9,11,26H,8,10H2,1H3,(H2,24,27,28)/b25-12+
InChIKeyGXYZXWRDNFBJHE-BRJLIKDPSA-N
XLogP5.50
TPSA92.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.49
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide 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 4-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide?
The IUPAC name of 4-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide (CID 58209684) is 4-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide?
The canonical SMILES for 4-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide is C/C(=N\CC(=S)Cc1ccc(S(N)(=O)=O)cc1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O.
What is the InChIKey of 4-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide?
The InChIKey is GXYZXWRDNFBJHE-BRJLIKDPSA-N. The full InChI is InChI=1S/C21H18Cl2N2O3S3/c1-12(17-11-30-21(20(17)26)14-4-7-18(22)19(23)9-14)25-10-15(29)8-13-2-5-16(6-3-13)31(24,27)28/h2-7,9,11,26H,8,10H2,1H3,(H2,24,27,28)/b25-12+.
What are the key properties of 4-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide?
4-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide has a molecular weight of 513.49 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide is sourced from PubChem (CID 58209684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).