2-[1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide

C21H20N4O3S2 — CID 46916329

IUPAC2-[1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCOc1ccc(-c2cnc(SCC(=O)Nc3nc(C)cs3)n2Cc2ccco2)cc1
InChIInChI=1S/C21H20N4O3S2/c1-14-12-29-20(23-14)24-19(26)13-30-21-22-10-18(15-5-7-16(27-2)8-6-15)25(21)11-17-4-3-9-28-17/h3-10,12H,11,13H2,1-2H3,(H,23,24,26)
InChIKeyQIXHRLHMLQWQRS-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.70
Rot. Bonds8

About 2-[1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide

2-[1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide (PubChem CID 46916329) has the molecular formula C21H20N4O3S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 2-[1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide
PubChem CID46916329
Molecular FormulaC21H20N4O3S2
Molecular Weight440.55 g/mol
Exact Mass440.10
IUPAC Name2-[1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCOc1ccc(-c2cnc(SCC(=O)Nc3nc(C)cs3)n2Cc2ccco2)cc1
InChIInChI=1S/C21H20N4O3S2/c1-14-12-29-20(23-14)24-19(26)13-30-21-22-10-18(15-5-7-16(27-2)8-6-15)25(21)11-17-4-3-9-28-17/h3-10,12H,11,13H2,1-2H3,(H,23,24,26)
InChIKeyQIXHRLHMLQWQRS-UHFFFAOYSA-N
XLogP4.70
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide (CID 46916329) is 2-[1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide is COc1ccc(-c2cnc(SCC(=O)Nc3nc(C)cs3)n2Cc2ccco2)cc1.
What is the InChIKey of 2-[1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is QIXHRLHMLQWQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S2/c1-14-12-29-20(23-14)24-19(26)13-30-21-22-10-18(15-5-7-16(27-2)8-6-15)25(21)11-17-4-3-9-28-17/h3-10,12H,11,13H2,1-2H3,(H,23,24,26).
What are the key properties of 2-[1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
2-[1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 440.55 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 46916329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).