5-methoxy-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid

C13H13N3O3S — CID 168617724

IUPAC5-methoxy-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid
SMILESCOc1ccc(C=NNc2nc(C)cs2)c(C(=O)O)c1
InChIInChI=1S/C13H13N3O3S/c1-8-7-20-13(15-8)16-14-6-9-3-4-10(19-2)5-11(9)12(17)18/h3-7H,1-2H3,(H,15,16)(H,17,18)
InChIKeyKHRRKMAWNYWAIM-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.60
Rot. Bonds5

About 5-methoxy-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid

5-methoxy-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid (PubChem CID 168617724) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 5-methoxy-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name5-methoxy-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid
PubChem CID168617724
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name5-methoxy-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid
SMILESCOc1ccc(C=NNc2nc(C)cs2)c(C(=O)O)c1
InChIInChI=1S/C13H13N3O3S/c1-8-7-20-13(15-8)16-14-6-9-3-4-10(19-2)5-11(9)12(17)18/h3-7H,1-2H3,(H,15,16)(H,17,18)
InChIKeyKHRRKMAWNYWAIM-UHFFFAOYSA-N
XLogP2.60
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-methoxybenzoic acid
CID 168626449
2-[2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid
CID 168617822
4-methoxy-2-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]benzoic acid
CID 115412042
[4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 168618466
4-methyl-N-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 74170458
N-[[3-(4-methoxyphenyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617631
methyl 2-[2-[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 110536795
4-methyl-N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 168616831
N-[[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619399
N-[(3,5-difluoro-2-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617900
2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-(trifluoromethoxy)phenol
CID 168617008
N-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168616851

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 5-methoxy-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid (CID 168617724) is 5-methoxy-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 5-methoxy-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 5-methoxy-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid is COc1ccc(C=NNc2nc(C)cs2)c(C(=O)O)c1.
What is the InChIKey of 5-methoxy-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid?
The InChIKey is KHRRKMAWNYWAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-8-7-20-13(15-8)16-14-6-9-3-4-10(19-2)5-11(9)12(17)18/h3-7H,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 5-methoxy-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid?
5-methoxy-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid has a molecular weight of 291.33 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 168617724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).