3-hydroxy-4-[[(2-phenylphenyl)carbamothioylhydrazinylidene]methyl]benzoic acid

C21H17N3O3S — CID 136619877

IUPAC3-hydroxy-4-[[(2-phenylphenyl)carbamothioylhydrazinylidene]methyl]benzoic acid
SMILESO=C(O)c1ccc(C=NNC(=S)Nc2ccccc2-c2ccccc2)c(O)c1
InChIInChI=1S/C21H17N3O3S/c25-19-12-15(20(26)27)10-11-16(19)13-22-24-21(28)23-18-9-5-4-8-17(18)14-6-2-1-3-7-14/h1-13,25H,(H,26,27)(H2,23,24,28)
InChIKeyLUTNFNMHDCINPH-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.08
Rot. Bonds5

About 3-hydroxy-4-[[(2-phenylphenyl)carbamothioylhydrazinylidene]methyl]benzoic acid

3-hydroxy-4-[[(2-phenylphenyl)carbamothioylhydrazinylidene]methyl]benzoic acid (PubChem CID 136619877) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is 3-hydroxy-4-[[(2-phenylphenyl)carbamothioylhydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[[(2-phenylphenyl)carbamothioylhydrazinylidene]methyl]benzoic acid
PubChem CID136619877
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name3-hydroxy-4-[[(2-phenylphenyl)carbamothioylhydrazinylidene]methyl]benzoic acid
SMILESO=C(O)c1ccc(C=NNC(=S)Nc2ccccc2-c2ccccc2)c(O)c1
InChIInChI=1S/C21H17N3O3S/c25-19-12-15(20(26)27)10-11-16(19)13-22-24-21(28)23-18-9-5-4-8-17(18)14-6-2-1-3-7-14/h1-13,25H,(H,26,27)(H2,23,24,28)
InChIKeyLUTNFNMHDCINPH-UHFFFAOYSA-N
XLogP4.08
TPSA93.95 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.08
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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Related Compounds

4-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]benzoic acid
CID 6016961
1,3-bis[(2-hydroxyphenyl)methylideneamino]thiourea
CID 3446799
3-[[(2-fluorophenyl)methylideneamino]carbamothioylamino]benzoic acid
CID 5063629
N-[(2-hydroxyphenyl)methylideneamino]-4-phenylbenzamide
CID 827697
4-[(E)-[(E)-(4-carboxy-2-hydroxyphenyl)methylidenehydrazinylidene]methyl]-3-hydroxybenzoic acid
CID 149356040
3-[[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid
CID 136851899
4-[[(2-hydroxy-3-methylphenyl)methylideneamino]carbamothioylamino]benzoic acid
CID 136601679
4-[(2-phenylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid
CID 16645441
1-(2,4-dichlorophenyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 135650606
4-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 3681408
3-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 136807782
2-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]benzoic acid
CID 6311480

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[[(2-phenylphenyl)carbamothioylhydrazinylidene]methyl]benzoic acid?
The IUPAC name of 3-hydroxy-4-[[(2-phenylphenyl)carbamothioylhydrazinylidene]methyl]benzoic acid (CID 136619877) is 3-hydroxy-4-[[(2-phenylphenyl)carbamothioylhydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 3-hydroxy-4-[[(2-phenylphenyl)carbamothioylhydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 3-hydroxy-4-[[(2-phenylphenyl)carbamothioylhydrazinylidene]methyl]benzoic acid is O=C(O)c1ccc(C=NNC(=S)Nc2ccccc2-c2ccccc2)c(O)c1.
What is the InChIKey of 3-hydroxy-4-[[(2-phenylphenyl)carbamothioylhydrazinylidene]methyl]benzoic acid?
The InChIKey is LUTNFNMHDCINPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c25-19-12-15(20(26)27)10-11-16(19)13-22-24-21(28)23-18-9-5-4-8-17(18)14-6-2-1-3-7-14/h1-13,25H,(H,26,27)(H2,23,24,28).
What are the key properties of 3-hydroxy-4-[[(2-phenylphenyl)carbamothioylhydrazinylidene]methyl]benzoic acid?
3-hydroxy-4-[[(2-phenylphenyl)carbamothioylhydrazinylidene]methyl]benzoic acid has a molecular weight of 391.45 g/mol, XLogP of 4.08, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[[(2-phenylphenyl)carbamothioylhydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 136619877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).