ethyl 2-[(2E)-2-[(4-cyanophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-3-ium-5-carboxylate chloride

C15H15ClN4O2S — CID 136950385

IUPACethyl 2-[(2E)-2-[(4-cyanophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-3-ium-5-carboxylate chloride
SMILESCCOC(=O)c1sc(N/N=C/c2ccc(C#N)cc2)[nH+]c1C.[Cl-]
InChIInChI=1S/C15H14N4O2S.ClH/c1-3-21-14(20)13-10(2)18-15(22-13)19-17-9-12-6-4-11(8-16)5-7-12;/h4-7,9H,3H2,1-2H3,(H,18,19);1H/b17-9+;
InChIKeyUNLVQNQUXUDQQS-WWIHJBQESA-N
MW350.83 g/mol
LogP-0.63
Rot. Bonds5

About ethyl 2-[(2E)-2-[(4-cyanophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-3-ium-5-carboxylate chloride

ethyl 2-[(2E)-2-[(4-cyanophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-3-ium-5-carboxylate chloride (PubChem CID 136950385) has the molecular formula C15H15ClN4O2S and a molecular weight of 350.83 g/mol. Its IUPAC name is ethyl 2-[(2E)-2-[(4-cyanophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-3-ium-5-carboxylate chloride.

Molecular Properties

Compound Nameethyl 2-[(2E)-2-[(4-cyanophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-3-ium-5-carboxylate chloride
PubChem CID136950385
Molecular FormulaC15H15ClN4O2S
Molecular Weight350.83 g/mol
Exact Mass350.06
IUPAC Nameethyl 2-[(2E)-2-[(4-cyanophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-3-ium-5-carboxylate chloride
SMILESCCOC(=O)c1sc(N/N=C/c2ccc(C#N)cc2)[nH+]c1C.[Cl-]
InChIInChI=1S/C15H14N4O2S.ClH/c1-3-21-14(20)13-10(2)18-15(22-13)19-17-9-12-6-4-11(8-16)5-7-12;/h4-7,9H,3H2,1-2H3,(H,18,19);1H/b17-9+;
InChIKeyUNLVQNQUXUDQQS-WWIHJBQESA-N
XLogP-0.63
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
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'}

Analyze ethyl 2-[(2E)-2-[(4-cyanophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-3-ium-5-carboxylate chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(E)-[(4-cyanophenyl)hydrazinylidene]methyl]benzoate
CID 46915929
ethyl 2-[(4-cyanophenyl)hydrazinylidene]acetate
CID 175981441
ethyl 2-[(2Z)-2-[(4-ethoxycarbonylphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 124748851
ethyl 3-amino-5-cyano-1-benzothiophene-2-carboxylate
CID 10848005
ethyl 2-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3562990
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
methyl N-[(4-cyanophenyl)methylideneamino]carbamate
CID 833047
ethyl (E)-4-(4-cyanophenyl)-2-hydroxybut-3-enoate
CID 145290275
1-[(4-cyanophenyl)methylideneamino]-3-ethylthiourea
CID 2402386
N-[(E)-(4-cyanophenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 42991602
ethyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate
CID 4089203
ethyl 4-(4-cyanobenzoyl)benzoate
CID 11471481

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2E)-2-[(4-cyanophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-3-ium-5-carboxylate chloride?
The IUPAC name of ethyl 2-[(2E)-2-[(4-cyanophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-3-ium-5-carboxylate chloride (CID 136950385) is ethyl 2-[(2E)-2-[(4-cyanophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-3-ium-5-carboxylate chloride.
What is the SMILES notation for ethyl 2-[(2E)-2-[(4-cyanophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-3-ium-5-carboxylate chloride?
The canonical SMILES for ethyl 2-[(2E)-2-[(4-cyanophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-3-ium-5-carboxylate chloride is CCOC(=O)c1sc(N/N=C/c2ccc(C#N)cc2)[nH+]c1C.[Cl-].
What is the InChIKey of ethyl 2-[(2E)-2-[(4-cyanophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-3-ium-5-carboxylate chloride?
The InChIKey is UNLVQNQUXUDQQS-WWIHJBQESA-N. The full InChI is InChI=1S/C15H14N4O2S.ClH/c1-3-21-14(20)13-10(2)18-15(22-13)19-17-9-12-6-4-11(8-16)5-7-12;/h4-7,9H,3H2,1-2H3,(H,18,19);1H/b17-9+;.
What are the key properties of ethyl 2-[(2E)-2-[(4-cyanophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-3-ium-5-carboxylate chloride?
ethyl 2-[(2E)-2-[(4-cyanophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-3-ium-5-carboxylate chloride has a molecular weight of 350.83 g/mol, XLogP of -0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2E)-2-[(4-cyanophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-3-ium-5-carboxylate chloride is sourced from PubChem (CID 136950385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).