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

C14H13N3O4S — CID 110537667

IUPAC4-[(Z)-[[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoic acid
SMILESCOC(=O)Cc1csc(N/N=C\c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C14H13N3O4S/c1-21-12(18)6-11-8-22-14(16-11)17-15-7-9-2-4-10(5-3-9)13(19)20/h2-5,7-8H,6H2,1H3,(H,16,17)(H,19,20)/b15-7-
InChIKeyIJFTZLBEISQEMC-CHHVJCJISA-N
MW319.34 g/mol
LogP2.00
Rot. Bonds6

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

4-[(Z)-[[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoic acid (PubChem CID 110537667) has the molecular formula C14H13N3O4S and a molecular weight of 319.34 g/mol. Its IUPAC name is 4-[(Z)-[[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-[[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoic acid
PubChem CID110537667
Molecular FormulaC14H13N3O4S
Molecular Weight319.34 g/mol
Exact Mass319.06
IUPAC Name4-[(Z)-[[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoic acid
SMILESCOC(=O)Cc1csc(N/N=C\c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C14H13N3O4S/c1-21-12(18)6-11-8-22-14(16-11)17-15-7-9-2-4-10(5-3-9)13(19)20/h2-5,7-8H,6H2,1H3,(H,16,17)(H,19,20)/b15-7-
InChIKeyIJFTZLBEISQEMC-CHHVJCJISA-N
XLogP2.00
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

ethyl 2-[2-[2-[[4-(dimethylcarbamoyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623616
methyl 2-[2-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 110539912
methyl 2-[2-[(2Z)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 110539505
ethyl 2-[2-[2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624526
4-[[4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 168623645
ethyl 2-[2-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 40570282
ethyl 2-[2-[2-[[4-(2-hydroxyethylcarbamoyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624815
4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid
CID 168625512
ethyl 2-[2-[2-[(4-tert-butylsulfanylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625203
2-[2-[(2E)-2-benzylidenehydrazinyl]-1,3-thiazol-4-yl]acetohydrazide
CID 39912007
methyl 2-[2-[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 110536795
methyl 2-[2-[(2Z)-2-[(3,5-dichloro-4-propoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 110532323

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 4-[(Z)-[[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoic acid (CID 110537667) is 4-[(Z)-[[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-[[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-[[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoic acid is COC(=O)Cc1csc(N/N=C\c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[(Z)-[[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is IJFTZLBEISQEMC-CHHVJCJISA-N. The full InChI is InChI=1S/C14H13N3O4S/c1-21-12(18)6-11-8-22-14(16-11)17-15-7-9-2-4-10(5-3-9)13(19)20/h2-5,7-8H,6H2,1H3,(H,16,17)(H,19,20)/b15-7-.
What are the key properties of 4-[(Z)-[[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoic acid?
4-[(Z)-[[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 319.34 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 110537667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).