3-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid;3-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid

C40H32Cl2N2O6S2 — CID 160727249

IUPAC3-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid;3-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid
SMILESO=C(O)c1cccc(NCc2ccccc2Sc2cccc(Cl)c2)c1O.O=C(O)c1cccc(NCc2ccccc2Sc2ccccc2Cl)c1O
InChIInChI=1S/2C20H16ClNO3S/c21-15-8-2-4-11-18(15)26-17-10-3-1-6-13(17)12-22-16-9-5-7-14(19(16)23)20(24)25;21-14-6-3-7-15(11-14)26-18-10-2-1-5-13(18)12-22-17-9-4-8-16(19(17)23)20(24)25/h2*1-11,22-23H,12H2,(H,24,25)
InChIKeyRTWIMPYCGRHSSR-UHFFFAOYSA-N
MW771.74 g/mol
LogP11.01
Rot. Bonds12

About 3-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid;3-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid

3-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid;3-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid (PubChem CID 160727249) has the molecular formula C40H32Cl2N2O6S2 and a molecular weight of 771.74 g/mol. Its IUPAC name is 3-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid;3-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid;3-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid
PubChem CID160727249
Molecular FormulaC40H32Cl2N2O6S2
Molecular Weight771.74 g/mol
Exact Mass770.11
IUPAC Name3-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid;3-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid
SMILESO=C(O)c1cccc(NCc2ccccc2Sc2cccc(Cl)c2)c1O.O=C(O)c1cccc(NCc2ccccc2Sc2ccccc2Cl)c1O
InChIInChI=1S/2C20H16ClNO3S/c21-15-8-2-4-11-18(15)26-17-10-3-1-6-13(17)12-22-16-9-5-7-14(19(16)23)20(24)25;21-14-6-3-7-15(11-14)26-18-10-2-1-5-13(18)12-22-17-9-4-8-16(19(17)23)20(24)25/h2*1-11,22-23H,12H2,(H,24,25)
InChIKeyRTWIMPYCGRHSSR-UHFFFAOYSA-N
XLogP11.01
TPSA139.12 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.74
LogP ≤ 511.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid;3-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid?
The IUPAC name of 3-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid;3-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid (CID 160727249) is 3-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid;3-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid.
What is the SMILES notation for 3-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid;3-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid?
The canonical SMILES for 3-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid;3-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid is O=C(O)c1cccc(NCc2ccccc2Sc2cccc(Cl)c2)c1O.O=C(O)c1cccc(NCc2ccccc2Sc2ccccc2Cl)c1O.
What is the InChIKey of 3-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid;3-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid?
The InChIKey is RTWIMPYCGRHSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H16ClNO3S/c21-15-8-2-4-11-18(15)26-17-10-3-1-6-13(17)12-22-16-9-5-7-14(19(16)23)20(24)25;21-14-6-3-7-15(11-14)26-18-10-2-1-5-13(18)12-22-17-9-4-8-16(19(17)23)20(24)25/h2*1-11,22-23H,12H2,(H,24,25).
What are the key properties of 3-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid;3-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid?
3-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid;3-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid has a molecular weight of 771.74 g/mol, XLogP of 11.01, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid;3-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid is sourced from PubChem (CID 160727249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).