5-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylideneamino]-2-hydroxybenzoic acid

C18H12ClNO3S2 — CID 126025515

IUPAC5-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylideneamino]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(/N=C/c2ccc(Sc3ccc(Cl)cc3)s2)ccc1O
InChIInChI=1S/C18H12ClNO3S2/c19-11-1-4-13(5-2-11)24-17-8-6-14(25-17)10-20-12-3-7-16(21)15(9-12)18(22)23/h1-10,21H,(H,22,23)/b20-10+
InChIKeyZDESZDUZCPBQAG-KEBDBYFISA-N
MW389.89 g/mol
LogP5.71
Rot. Bonds5

About 5-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylideneamino]-2-hydroxybenzoic acid

5-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylideneamino]-2-hydroxybenzoic acid (PubChem CID 126025515) has the molecular formula C18H12ClNO3S2 and a molecular weight of 389.89 g/mol. Its IUPAC name is 5-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylideneamino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylideneamino]-2-hydroxybenzoic acid
PubChem CID126025515
Molecular FormulaC18H12ClNO3S2
Molecular Weight389.89 g/mol
Exact Mass388.99
IUPAC Name5-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylideneamino]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(/N=C/c2ccc(Sc3ccc(Cl)cc3)s2)ccc1O
InChIInChI=1S/C18H12ClNO3S2/c19-11-1-4-13(5-2-11)24-17-8-6-14(25-17)10-20-12-3-7-16(21)15(9-12)18(22)23/h1-10,21H,(H,22,23)/b20-10+
InChIKeyZDESZDUZCPBQAG-KEBDBYFISA-N
XLogP5.71
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.89
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylideneamino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylideneamino]-2-hydroxybenzoic acid (CID 126025515) is 5-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylideneamino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylideneamino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylideneamino]-2-hydroxybenzoic acid is O=C(O)c1cc(/N=C/c2ccc(Sc3ccc(Cl)cc3)s2)ccc1O.
What is the InChIKey of 5-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylideneamino]-2-hydroxybenzoic acid?
The InChIKey is ZDESZDUZCPBQAG-KEBDBYFISA-N. The full InChI is InChI=1S/C18H12ClNO3S2/c19-11-1-4-13(5-2-11)24-17-8-6-14(25-17)10-20-12-3-7-16(21)15(9-12)18(22)23/h1-10,21H,(H,22,23)/b20-10+.
What are the key properties of 5-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylideneamino]-2-hydroxybenzoic acid?
5-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylideneamino]-2-hydroxybenzoic acid has a molecular weight of 389.89 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylideneamino]-2-hydroxybenzoic acid is sourced from PubChem (CID 126025515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).