3-[[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid

C15H12ClN3O3S — CID 135494194

IUPAC3-[[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid
SMILESO=C(O)c1cccc(NC(=S)N/N=C/c2cc(Cl)ccc2O)c1
InChIInChI=1S/C15H12ClN3O3S/c16-11-4-5-13(20)10(6-11)8-17-19-15(23)18-12-3-1-2-9(7-12)14(21)22/h1-8,20H,(H,21,22)(H2,18,19,23)/b17-8+
InChIKeyUSYCRXALBNDUKJ-CAOOACKPSA-N
MW349.80 g/mol
LogP3.06
Rot. Bonds4

About 3-[[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid

3-[[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid (PubChem CID 135494194) has the molecular formula C15H12ClN3O3S and a molecular weight of 349.80 g/mol. Its IUPAC name is 3-[[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3-[[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid
PubChem CID135494194
Molecular FormulaC15H12ClN3O3S
Molecular Weight349.80 g/mol
Exact Mass349.03
IUPAC Name3-[[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid
SMILESO=C(O)c1cccc(NC(=S)N/N=C/c2cc(Cl)ccc2O)c1
InChIInChI=1S/C15H12ClN3O3S/c16-11-4-5-13(20)10(6-11)8-17-19-15(23)18-12-3-1-2-9(7-12)14(21)22/h1-8,20H,(H,21,22)(H2,18,19,23)/b17-8+
InChIKeyUSYCRXALBNDUKJ-CAOOACKPSA-N
XLogP3.06
TPSA93.95 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.80
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid?
The IUPAC name of 3-[[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid (CID 135494194) is 3-[[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid.
What is the SMILES notation for 3-[[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid?
The canonical SMILES for 3-[[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid is O=C(O)c1cccc(NC(=S)N/N=C/c2cc(Cl)ccc2O)c1.
What is the InChIKey of 3-[[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid?
The InChIKey is USYCRXALBNDUKJ-CAOOACKPSA-N. The full InChI is InChI=1S/C15H12ClN3O3S/c16-11-4-5-13(20)10(6-11)8-17-19-15(23)18-12-3-1-2-9(7-12)14(21)22/h1-8,20H,(H,21,22)(H2,18,19,23)/b17-8+.
What are the key properties of 3-[[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid?
3-[[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid has a molecular weight of 349.80 g/mol, XLogP of 3.06, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid is sourced from PubChem (CID 135494194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).