ethyl 2-[[2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate chloride

C14H15ClN4O4S — CID 122184036

IUPACethyl 2-[[2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate chloride
SMILESCCOC(=O)c1csc(NC(=O)C[n+]2cccc(/C=N/O)c2)n1.[Cl-]
InChIInChI=1S/C14H14N4O4S.ClH/c1-2-22-13(20)11-9-23-14(16-11)17-12(19)8-18-5-3-4-10(7-18)6-15-21;/h3-7,9H,2,8H2,1H3,(H-,16,17,19,21);1H/b15-6+;
InChIKeyHMHNESWWGINLIG-AWXXIEIHSA-N
MW370.82 g/mol
LogP-1.94
Rot. Bonds6

About ethyl 2-[[2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate chloride

ethyl 2-[[2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate chloride (PubChem CID 122184036) has the molecular formula C14H15ClN4O4S and a molecular weight of 370.82 g/mol. Its IUPAC name is ethyl 2-[[2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate chloride.

Molecular Properties

Compound Nameethyl 2-[[2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate chloride
PubChem CID122184036
Molecular FormulaC14H15ClN4O4S
Molecular Weight370.82 g/mol
Exact Mass370.05
IUPAC Nameethyl 2-[[2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate chloride
SMILESCCOC(=O)c1csc(NC(=O)C[n+]2cccc(/C=N/O)c2)n1.[Cl-]
InChIInChI=1S/C14H14N4O4S.ClH/c1-2-22-13(20)11-9-23-14(16-11)17-12(19)8-18-5-3-4-10(7-18)6-15-21;/h3-7,9H,2,8H2,1H3,(H-,16,17,19,21);1H/b15-6+;
InChIKeyHMHNESWWGINLIG-AWXXIEIHSA-N
XLogP-1.94
TPSA104.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.82
LogP ≤ 5-1.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl 2-[[2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetyl]amino]-1,3-thiazole-4-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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate chloride?
The IUPAC name of ethyl 2-[[2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate chloride (CID 122184036) is ethyl 2-[[2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate chloride.
What is the SMILES notation for ethyl 2-[[2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate chloride?
The canonical SMILES for ethyl 2-[[2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate chloride is CCOC(=O)c1csc(NC(=O)C[n+]2cccc(/C=N/O)c2)n1.[Cl-].
What is the InChIKey of ethyl 2-[[2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate chloride?
The InChIKey is HMHNESWWGINLIG-AWXXIEIHSA-N. The full InChI is InChI=1S/C14H14N4O4S.ClH/c1-2-22-13(20)11-9-23-14(16-11)17-12(19)8-18-5-3-4-10(7-18)6-15-21;/h3-7,9H,2,8H2,1H3,(H-,16,17,19,21);1H/b15-6+;.
What are the key properties of ethyl 2-[[2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate chloride?
ethyl 2-[[2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate chloride has a molecular weight of 370.82 g/mol, XLogP of -1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate chloride is sourced from PubChem (CID 122184036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).