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

C15H15N3O4S — CID 110536941

IUPAC4-[(Z)-[(4-ethyl-5-methoxycarbonyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid
SMILESCCc1nc(N/N=C\c2ccc(C(=O)O)cc2)sc1C(=O)OC
InChIInChI=1S/C15H15N3O4S/c1-3-11-12(14(21)22-2)23-15(17-11)18-16-8-9-4-6-10(7-5-9)13(19)20/h4-8H,3H2,1-2H3,(H,17,18)(H,19,20)/b16-8-
InChIKeyWTFHYYGHYNFOHW-PXNMLYILSA-N
MW333.37 g/mol
LogP2.64
Rot. Bonds6

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

4-[(Z)-[(4-ethyl-5-methoxycarbonyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid (PubChem CID 110536941) has the molecular formula C15H15N3O4S and a molecular weight of 333.37 g/mol. Its IUPAC name is 4-[(Z)-[(4-ethyl-5-methoxycarbonyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-[(4-ethyl-5-methoxycarbonyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid
PubChem CID110536941
Molecular FormulaC15H15N3O4S
Molecular Weight333.37 g/mol
Exact Mass333.08
IUPAC Name4-[(Z)-[(4-ethyl-5-methoxycarbonyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid
SMILESCCc1nc(N/N=C\c2ccc(C(=O)O)cc2)sc1C(=O)OC
InChIInChI=1S/C15H15N3O4S/c1-3-11-12(14(21)22-2)23-15(17-11)18-16-8-9-4-6-10(7-5-9)13(19)20/h4-8H,3H2,1-2H3,(H,17,18)(H,19,20)/b16-8-
InChIKeyWTFHYYGHYNFOHW-PXNMLYILSA-N
XLogP2.64
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.64
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

methyl 4-ethyl-2-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazole-5-carboxylate
CID 110538274
methyl 4-ethyl-2-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]-1,3-thiazole-5-carboxylate
CID 110539054
methyl 4-ethyl-2-[(2Z)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazole-5-carboxylate
CID 136822069
methyl 4-ethyl-2-[(2Z)-2-[(4-methoxy-3-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1,3-thiazole-5-carboxylate
CID 110533959
methyl 2-[(2Z)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4-ethyl-1,3-thiazole-5-carboxylate
CID 110530981
methyl 4-ethyl-2-[(2Z)-2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-1,3-thiazole-5-carboxylate
CID 110536334
methyl 2-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 136926687
ethyl 2-[(2Z)-2-[(4-ethoxycarbonylphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 124748851
methyl 4-[(E)-[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoate
CID 5341566
methyl 4-ethyl-2-[(2Z)-2-[[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazole-5-carboxylate
CID 110530398
methyl 2-[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-4-ethyl-1,3-thiazole-5-carboxylate
CID 110532559
4-[(Z)-[[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoic acid
CID 110537667

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[(4-ethyl-5-methoxycarbonyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 4-[(Z)-[(4-ethyl-5-methoxycarbonyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid (CID 110536941) is 4-[(Z)-[(4-ethyl-5-methoxycarbonyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-[(4-ethyl-5-methoxycarbonyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-[(4-ethyl-5-methoxycarbonyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid is CCc1nc(N/N=C\c2ccc(C(=O)O)cc2)sc1C(=O)OC.
What is the InChIKey of 4-[(Z)-[(4-ethyl-5-methoxycarbonyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid?
The InChIKey is WTFHYYGHYNFOHW-PXNMLYILSA-N. The full InChI is InChI=1S/C15H15N3O4S/c1-3-11-12(14(21)22-2)23-15(17-11)18-16-8-9-4-6-10(7-5-9)13(19)20/h4-8H,3H2,1-2H3,(H,17,18)(H,19,20)/b16-8-.
What are the key properties of 4-[(Z)-[(4-ethyl-5-methoxycarbonyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid?
4-[(Z)-[(4-ethyl-5-methoxycarbonyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid has a molecular weight of 333.37 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[(4-ethyl-5-methoxycarbonyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 110536941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).