2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazole-4-carboxylic acid

C12H11N3O3S — CID 2783582

IUPAC2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc(C=NNc2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C12H11N3O3S/c1-18-9-4-2-8(3-5-9)6-13-15-12-14-10(7-19-12)11(16)17/h2-7H,1H3,(H,14,15)(H,16,17)
InChIKeyYCNIXGVMYLIPTR-UHFFFAOYSA-N
MW277.31 g/mol
LogP2.30
Rot. Bonds5

About 2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazole-4-carboxylic acid

2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 2783582) has the molecular formula C12H11N3O3S and a molecular weight of 277.31 g/mol. Its IUPAC name is 2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazole-4-carboxylic acid
PubChem CID2783582
Molecular FormulaC12H11N3O3S
Molecular Weight277.31 g/mol
Exact Mass277.05
IUPAC Name2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc(C=NNc2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C12H11N3O3S/c1-18-9-4-2-8(3-5-9)6-13-15-12-14-10(7-19-12)11(16)17/h2-7H,1H3,(H,14,15)(H,16,17)
InChIKeyYCNIXGVMYLIPTR-UHFFFAOYSA-N
XLogP2.30
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 52.30
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazole-4-carboxylic acid (CID 2783582) is 2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazole-4-carboxylic acid is COc1ccc(C=NNc2nc(C(=O)O)cs2)cc1.
What is the InChIKey of 2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is YCNIXGVMYLIPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S/c1-18-9-4-2-8(3-5-9)6-13-15-12-14-10(7-19-12)11(16)17/h2-7H,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 277.31 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 2783582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).