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

C14H15ClN4O4S — CID 137133279

IUPACethyl 2-[[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate chloride
SMILESCCOC(=O)c1csc(NC(=O)C[n+]2ccc(/C=N/O)cc2)n1.[Cl-]
InChIInChI=1S/C14H14N4O4S.ClH/c1-2-22-13(20)11-9-23-14(16-11)17-12(19)8-18-5-3-10(4-6-18)7-15-21;/h3-7,9H,2,8H2,1H3,(H,16,17,19);1H
InChIKeyXHRVSJYHWFSZGN-UHFFFAOYSA-N
MW370.82 g/mol
LogP-1.94
Rot. Bonds6

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

ethyl 2-[[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate chloride (PubChem CID 137133279) has the molecular formula C14H15ClN4O4S and a molecular weight of 370.82 g/mol. Its IUPAC name is ethyl 2-[[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate chloride.

Molecular Properties

Compound Nameethyl 2-[[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate chloride
PubChem CID137133279
Molecular FormulaC14H15ClN4O4S
Molecular Weight370.82 g/mol
Exact Mass370.05
IUPAC Nameethyl 2-[[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate chloride
SMILESCCOC(=O)c1csc(NC(=O)C[n+]2ccc(/C=N/O)cc2)n1.[Cl-]
InChIInChI=1S/C14H14N4O4S.ClH/c1-2-22-13(20)11-9-23-14(16-11)17-12(19)8-18-5-3-10(4-6-18)7-15-21;/h3-7,9H,2,8H2,1H3,(H,16,17,19);1H
InChIKeyXHRVSJYHWFSZGN-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate chloride?
The IUPAC name of ethyl 2-[[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate chloride (CID 137133279) is ethyl 2-[[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate chloride.
What is the SMILES notation for ethyl 2-[[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate chloride?
The canonical SMILES for ethyl 2-[[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate chloride is CCOC(=O)c1csc(NC(=O)C[n+]2ccc(/C=N/O)cc2)n1.[Cl-].
What is the InChIKey of ethyl 2-[[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate chloride?
The InChIKey is XHRVSJYHWFSZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4S.ClH/c1-2-22-13(20)11-9-23-14(16-11)17-12(19)8-18-5-3-10(4-6-18)7-15-21;/h3-7,9H,2,8H2,1H3,(H,16,17,19);1H.
What are the key properties of ethyl 2-[[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate chloride?
ethyl 2-[[2-[4-[(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-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate chloride is sourced from PubChem (CID 137133279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).