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

C22H17Cl2NO3S2 — CID 58209721

IUPAC3-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid
SMILESC/C(=N\CC(=S)Cc1cccc(C(=O)O)c1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C22H17Cl2NO3S2/c1-12(25-10-16(29)8-13-3-2-4-15(7-13)22(27)28)17-11-30-21(20(17)26)14-5-6-18(23)19(24)9-14/h2-7,9,11,26H,8,10H2,1H3,(H,27,28)/b25-12+
InChIKeyBUCLRBGCXPEDNM-BRJLIKDPSA-N
MW478.42 g/mol
LogP6.55
Rot. Bonds7

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

3-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid (PubChem CID 58209721) has the molecular formula C22H17Cl2NO3S2 and a molecular weight of 478.42 g/mol. Its IUPAC name is 3-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid
PubChem CID58209721
Molecular FormulaC22H17Cl2NO3S2
Molecular Weight478.42 g/mol
Exact Mass477.00
IUPAC Name3-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid
SMILESC/C(=N\CC(=S)Cc1cccc(C(=O)O)c1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C22H17Cl2NO3S2/c1-12(25-10-16(29)8-13-3-2-4-15(7-13)22(27)28)17-11-30-21(20(17)26)14-5-6-18(23)19(24)9-14/h2-7,9,11,26H,8,10H2,1H3,(H,27,28)/b25-12+
InChIKeyBUCLRBGCXPEDNM-BRJLIKDPSA-N
XLogP6.55
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.42
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 3-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid?
The IUPAC name of 3-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid (CID 58209721) is 3-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid.
What is the SMILES notation for 3-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid?
The canonical SMILES for 3-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid is C/C(=N\CC(=S)Cc1cccc(C(=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]benzoic acid?
The InChIKey is BUCLRBGCXPEDNM-BRJLIKDPSA-N. The full InChI is InChI=1S/C22H17Cl2NO3S2/c1-12(25-10-16(29)8-13-3-2-4-15(7-13)22(27)28)17-11-30-21(20(17)26)14-5-6-18(23)19(24)9-14/h2-7,9,11,26H,8,10H2,1H3,(H,27,28)/b25-12+.
What are the key properties of 3-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid?
3-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid has a molecular weight of 478.42 g/mol, XLogP of 6.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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]benzoic acid is sourced from PubChem (CID 58209721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).