2-[[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxy-5-methoxyphenyl]diazenyl]benzoic acid

C16H15N5O4S — CID 135429988

IUPAC2-[[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxy-5-methoxyphenyl]diazenyl]benzoic acid
SMILESCOc1cc(/N=N/c2ccccc2C(=O)O)cc(/C=N/NC(N)=S)c1O
InChIInChI=1S/C16H15N5O4S/c1-25-13-7-10(6-9(14(13)22)8-18-21-16(17)26)19-20-12-5-3-2-4-11(12)15(23)24/h2-8,22H,1H3,(H,23,24)(H3,17,21,26)/b18-8+,20-19+
InChIKeyMPMCKLGMYHADSU-MMNIBGGTSA-N
MW373.39 g/mol
LogP2.68
Rot. Bonds6

About 2-[[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxy-5-methoxyphenyl]diazenyl]benzoic acid

2-[[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxy-5-methoxyphenyl]diazenyl]benzoic acid (PubChem CID 135429988) has the molecular formula C16H15N5O4S and a molecular weight of 373.39 g/mol. Its IUPAC name is 2-[[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxy-5-methoxyphenyl]diazenyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxy-5-methoxyphenyl]diazenyl]benzoic acid
PubChem CID135429988
Molecular FormulaC16H15N5O4S
Molecular Weight373.39 g/mol
Exact Mass373.08
IUPAC Name2-[[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxy-5-methoxyphenyl]diazenyl]benzoic acid
SMILESCOc1cc(/N=N/c2ccccc2C(=O)O)cc(/C=N/NC(N)=S)c1O
InChIInChI=1S/C16H15N5O4S/c1-25-13-7-10(6-9(14(13)22)8-18-21-16(17)26)19-20-12-5-3-2-4-11(12)15(23)24/h2-8,22H,1H3,(H,23,24)(H3,17,21,26)/b18-8+,20-19+
InChIKeyMPMCKLGMYHADSU-MMNIBGGTSA-N
XLogP2.68
TPSA141.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 136689084
2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzoic acid
CID 871301
[(2-hydroxy-3-methoxy-5-propan-2-ylphenyl)methylideneamino]thiourea
CID 168534816
2-[2-[(carbamothioylhydrazinylidene)methyl]phenyl]benzoic acid
CID 168534939
2-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 135713651
2-amino-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 136926350
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 136912832
[5-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
CID 5416169
[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 7575205
2-[[2-[(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-6-methoxy-4-phenyldiazenylphenol
CID 136879582
2-[[4-(methylamino)phenyl]diazenyl]benzoic acid
CID 13038165
[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 135666337

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxy-5-methoxyphenyl]diazenyl]benzoic acid?
The IUPAC name of 2-[[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxy-5-methoxyphenyl]diazenyl]benzoic acid (CID 135429988) is 2-[[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxy-5-methoxyphenyl]diazenyl]benzoic acid.
What is the SMILES notation for 2-[[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxy-5-methoxyphenyl]diazenyl]benzoic acid?
The canonical SMILES for 2-[[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxy-5-methoxyphenyl]diazenyl]benzoic acid is COc1cc(/N=N/c2ccccc2C(=O)O)cc(/C=N/NC(N)=S)c1O.
What is the InChIKey of 2-[[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxy-5-methoxyphenyl]diazenyl]benzoic acid?
The InChIKey is MPMCKLGMYHADSU-MMNIBGGTSA-N. The full InChI is InChI=1S/C16H15N5O4S/c1-25-13-7-10(6-9(14(13)22)8-18-21-16(17)26)19-20-12-5-3-2-4-11(12)15(23)24/h2-8,22H,1H3,(H,23,24)(H3,17,21,26)/b18-8+,20-19+.
What are the key properties of 2-[[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxy-5-methoxyphenyl]diazenyl]benzoic acid?
2-[[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxy-5-methoxyphenyl]diazenyl]benzoic acid has a molecular weight of 373.39 g/mol, XLogP of 2.68, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxy-5-methoxyphenyl]diazenyl]benzoic acid is sourced from PubChem (CID 135429988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).