2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide iodide

C18H17IN4O3S — CID 137133277

IUPAC2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide iodide
SMILESCOc1ccc(-c2csc(NC(=O)C[n+]3ccc(/C=N/O)cc3)n2)cc1.[I-]
InChIInChI=1S/C18H16N4O3S.HI/c1-25-15-4-2-14(3-5-15)16-12-26-18(20-16)21-17(23)11-22-8-6-13(7-9-22)10-19-24;/h2-10,12H,11H2,1H3,(H,20,21,23);1H
InChIKeyQGIKMFPEPCPRRA-UHFFFAOYSA-N
MW496.33 g/mol
LogP-0.44
Rot. Bonds6

About 2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide iodide

2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide iodide (PubChem CID 137133277) has the molecular formula C18H17IN4O3S and a molecular weight of 496.33 g/mol. Its IUPAC name is 2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide iodide.

Molecular Properties

Compound Name2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide iodide
PubChem CID137133277
Molecular FormulaC18H17IN4O3S
Molecular Weight496.33 g/mol
Exact Mass496.01
IUPAC Name2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide iodide
SMILESCOc1ccc(-c2csc(NC(=O)C[n+]3ccc(/C=N/O)cc3)n2)cc1.[I-]
InChIInChI=1S/C18H16N4O3S.HI/c1-25-15-4-2-14(3-5-15)16-12-26-18(20-16)21-17(23)11-22-8-6-13(7-9-22)10-19-24;/h2-10,12H,11H2,1H3,(H,20,21,23);1H
InChIKeyQGIKMFPEPCPRRA-UHFFFAOYSA-N
XLogP-0.44
TPSA87.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.33
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide iodide?
The IUPAC name of 2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide iodide (CID 137133277) is 2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide iodide.
What is the SMILES notation for 2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide iodide?
The canonical SMILES for 2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide iodide is COc1ccc(-c2csc(NC(=O)C[n+]3ccc(/C=N/O)cc3)n2)cc1.[I-].
What is the InChIKey of 2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide iodide?
The InChIKey is QGIKMFPEPCPRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S.HI/c1-25-15-4-2-14(3-5-15)16-12-26-18(20-16)21-17(23)11-22-8-6-13(7-9-22)10-19-24;/h2-10,12H,11H2,1H3,(H,20,21,23);1H.
What are the key properties of 2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide iodide?
2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide iodide has a molecular weight of 496.33 g/mol, XLogP of -0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide iodide is sourced from PubChem (CID 137133277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).