1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(3-hydroxyphenyl)propane-2-thione

C21H17Cl2NO2S2 — CID 58209812

IUPAC1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(3-hydroxyphenyl)propane-2-thione
SMILESC/C(=N\CC(=S)Cc1cccc(O)c1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C21H17Cl2NO2S2/c1-12(24-10-16(27)8-13-3-2-4-15(25)7-13)17-11-28-21(20(17)26)14-5-6-18(22)19(23)9-14/h2-7,9,11,25-26H,8,10H2,1H3/b24-12+
InChIKeyITSGBSSGDIWRSH-WYMPLXKRSA-N
MW450.41 g/mol
LogP6.55
Rot. Bonds6

About 1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(3-hydroxyphenyl)propane-2-thione

1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(3-hydroxyphenyl)propane-2-thione (PubChem CID 58209812) has the molecular formula C21H17Cl2NO2S2 and a molecular weight of 450.41 g/mol. Its IUPAC name is 1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(3-hydroxyphenyl)propane-2-thione.

Molecular Properties

Compound Name1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(3-hydroxyphenyl)propane-2-thione
PubChem CID58209812
Molecular FormulaC21H17Cl2NO2S2
Molecular Weight450.41 g/mol
Exact Mass449.01
IUPAC Name1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(3-hydroxyphenyl)propane-2-thione
SMILESC/C(=N\CC(=S)Cc1cccc(O)c1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C21H17Cl2NO2S2/c1-12(24-10-16(27)8-13-3-2-4-15(25)7-13)17-11-28-21(20(17)26)14-5-6-18(22)19(23)9-14/h2-7,9,11,25-26H,8,10H2,1H3/b24-12+
InChIKeyITSGBSSGDIWRSH-WYMPLXKRSA-N
XLogP6.55
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.41
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(3-hydroxyphenyl)propane-2-thione?
The IUPAC name of 1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(3-hydroxyphenyl)propane-2-thione (CID 58209812) is 1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(3-hydroxyphenyl)propane-2-thione.
What is the SMILES notation for 1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(3-hydroxyphenyl)propane-2-thione?
The canonical SMILES for 1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(3-hydroxyphenyl)propane-2-thione is C/C(=N\CC(=S)Cc1cccc(O)c1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O.
What is the InChIKey of 1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(3-hydroxyphenyl)propane-2-thione?
The InChIKey is ITSGBSSGDIWRSH-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H17Cl2NO2S2/c1-12(24-10-16(27)8-13-3-2-4-15(25)7-13)17-11-28-21(20(17)26)14-5-6-18(22)19(23)9-14/h2-7,9,11,25-26H,8,10H2,1H3/b24-12+.
What are the key properties of 1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(3-hydroxyphenyl)propane-2-thione?
1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(3-hydroxyphenyl)propane-2-thione has a molecular weight of 450.41 g/mol, XLogP of 6.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(3-hydroxyphenyl)propane-2-thione is sourced from PubChem (CID 58209812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).