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

C22H18ClNO3S2 — CID 58209814

IUPAC3-[3-[1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid
SMILESC/C(=N\CC(=S)Cc1cccc(C(=O)O)c1)c1csc(-c2ccc(Cl)cc2)c1O
InChIInChI=1S/C22H18ClNO3S2/c1-13(19-12-29-21(20(19)25)15-5-7-17(23)8-6-15)24-11-18(28)10-14-3-2-4-16(9-14)22(26)27/h2-9,12,25H,10-11H2,1H3,(H,26,27)/b24-13+
InChIKeyHIJQQKDYNQMJRZ-ZMOGYAJESA-N
MW443.98 g/mol
LogP5.89
Rot. Bonds7

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

3-[3-[1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid (PubChem CID 58209814) has the molecular formula C22H18ClNO3S2 and a molecular weight of 443.98 g/mol. Its IUPAC name is 3-[3-[1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid
PubChem CID58209814
Molecular FormulaC22H18ClNO3S2
Molecular Weight443.98 g/mol
Exact Mass443.04
IUPAC Name3-[3-[1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid
SMILESC/C(=N\CC(=S)Cc1cccc(C(=O)O)c1)c1csc(-c2ccc(Cl)cc2)c1O
InChIInChI=1S/C22H18ClNO3S2/c1-13(19-12-29-21(20(19)25)15-5-7-17(23)8-6-15)24-11-18(28)10-14-3-2-4-16(9-14)22(26)27/h2-9,12,25H,10-11H2,1H3,(H,26,27)/b24-13+
InChIKeyHIJQQKDYNQMJRZ-ZMOGYAJESA-N
XLogP5.89
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.98
LogP ≤ 55.89
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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Related Compounds

2-chloro-4-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid
CID 58209676
1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-[3-(hydroxymethyl)phenyl]propane-2-thione
CID 58209826
4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]-2-chlorobenzoic acid;5-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]thiophene-2-carboxylic acid;methyl 4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]-2-chlorobenzoate;methyl 5-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]thiophene-2-carboxylate
CID 159312634
3-amino-4-[[(E)-1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]benzoic acid
CID 59693126
5-[5-[2-[1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-5-oxopentanoic acid
CID 159074376
1-[5-[2-[1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-3-methylbutan-1-one
CID 159273449
3-[(4-chlorophenyl)methyl]benzoic acid
CID 116927110
1-(3-bromo-4-methylphenyl)-2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]ethanone;carbon dioxide
CID 123764362
2-chloro-4-[[2-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid
CID 87886138
4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-fluorobenzoic acid
CID 59693208
2-(3,4-dichlorophenyl)-4-(C,N-dimethylcarbonimidoyl)thiophen-3-ol
CID 89325135
4-[3-[3-[2-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide;4-[3-[3-[2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide;4-[3-[3-[2-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide
CID 158471484

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid?
The IUPAC name of 3-[3-[1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid (CID 58209814) is 3-[3-[1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid.
What is the SMILES notation for 3-[3-[1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid?
The canonical SMILES for 3-[3-[1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid is C/C(=N\CC(=S)Cc1cccc(C(=O)O)c1)c1csc(-c2ccc(Cl)cc2)c1O.
What is the InChIKey of 3-[3-[1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid?
The InChIKey is HIJQQKDYNQMJRZ-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H18ClNO3S2/c1-13(19-12-29-21(20(19)25)15-5-7-17(23)8-6-15)24-11-18(28)10-14-3-2-4-16(9-14)22(26)27/h2-9,12,25H,10-11H2,1H3,(H,26,27)/b24-13+.
What are the key properties of 3-[3-[1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid?
3-[3-[1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid has a molecular weight of 443.98 g/mol, XLogP of 5.89, 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-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid is sourced from PubChem (CID 58209814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).