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

C21H16Cl2NO3S3- — CID 58209746

IUPAC3-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfinate
SMILESC/C(=N\CC(=S)Cc1cccc(S(=O)[O-])c1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C21H17Cl2NO3S3/c1-12(24-10-15(28)7-13-3-2-4-16(8-13)30(26)27)17-11-29-21(20(17)25)14-5-6-18(22)19(23)9-14/h2-6,8-9,11,25H,7,10H2,1H3,(H,26,27)/p-1/b24-12+
InChIKeyAJNZZGVHVZCQTP-WYMPLXKRSA-M
MW497.47 g/mol
LogP6.09
Rot. Bonds7

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

3-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfinate (PubChem CID 58209746) has the molecular formula C21H16Cl2NO3S3- and a molecular weight of 497.47 g/mol. Its IUPAC name is 3-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfinate.

Molecular Properties

Compound Name3-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfinate
PubChem CID58209746
Molecular FormulaC21H16Cl2NO3S3-
Molecular Weight497.47 g/mol
Exact Mass495.97
IUPAC Name3-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfinate
SMILESC/C(=N\CC(=S)Cc1cccc(S(=O)[O-])c1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C21H17Cl2NO3S3/c1-12(24-10-15(28)7-13-3-2-4-16(8-13)30(26)27)17-11-29-21(20(17)25)14-5-6-18(22)19(23)9-14/h2-6,8-9,11,25H,7,10H2,1H3,(H,26,27)/p-1/b24-12+
InChIKeyAJNZZGVHVZCQTP-WYMPLXKRSA-M
XLogP6.09
TPSA72.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.47
LogP ≤ 56.09
H-Bond Donors ≤ 51
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': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfinate?
The IUPAC name of 3-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfinate (CID 58209746) is 3-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfinate.
What is the SMILES notation for 3-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfinate?
The canonical SMILES for 3-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfinate is C/C(=N\CC(=S)Cc1cccc(S(=O)[O-])c1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O.
What is the InChIKey of 3-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfinate?
The InChIKey is AJNZZGVHVZCQTP-WYMPLXKRSA-M. The full InChI is InChI=1S/C21H17Cl2NO3S3/c1-12(24-10-15(28)7-13-3-2-4-16(8-13)30(26)27)17-11-29-21(20(17)25)14-5-6-18(22)19(23)9-14/h2-6,8-9,11,25H,7,10H2,1H3,(H,26,27)/p-1/b24-12+.
What are the key properties of 3-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfinate?
3-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfinate has a molecular weight of 497.47 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfinate is sourced from PubChem (CID 58209746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).