N-(5-chloro-2-pyridinyl)-2-[4-(furan-2-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide

C21H15ClN4O3S — CID 1290564

IUPACN-(5-chloro-2-pyridinyl)-2-[4-(furan-2-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide
SMILESO=C(CSC1=NC(=Cc2ccco2)C(=O)N1c1ccccc1)Nc1ccc(Cl)cn1
InChIInChI=1S/C21H15ClN4O3S/c22-14-8-9-18(23-12-14)25-19(27)13-30-21-24-17(11-16-7-4-10-29-16)20(28)26(21)15-5-2-1-3-6-15/h1-12H,13H2,(H,23,25,27)
InChIKeyVJSAOIWHILRHBB-UHFFFAOYSA-N
MW438.90 g/mol
LogP4.44
Rot. Bonds5

About N-(5-chloro-2-pyridinyl)-2-[4-(furan-2-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide

N-(5-chloro-2-pyridinyl)-2-[4-(furan-2-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide (PubChem CID 1290564) has the molecular formula C21H15ClN4O3S and a molecular weight of 438.90 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[4-(furan-2-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-2-[4-(furan-2-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide
PubChem CID1290564
Molecular FormulaC21H15ClN4O3S
Molecular Weight438.90 g/mol
Exact Mass438.06
IUPAC NameN-(5-chloro-2-pyridinyl)-2-[4-(furan-2-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide
SMILESO=C(CSC1=NC(=Cc2ccco2)C(=O)N1c1ccccc1)Nc1ccc(Cl)cn1
InChIInChI=1S/C21H15ClN4O3S/c22-14-8-9-18(23-12-14)25-19(27)13-30-21-24-17(11-16-7-4-10-29-16)20(28)26(21)15-5-2-1-3-6-15/h1-12H,13H2,(H,23,25,27)
InChIKeyVJSAOIWHILRHBB-UHFFFAOYSA-N
XLogP4.44
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.90
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-2-[4-(furan-2-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[4-(furan-2-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide (CID 1290564) is N-(5-chloro-2-pyridinyl)-2-[4-(furan-2-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[4-(furan-2-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[4-(furan-2-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide is O=C(CSC1=NC(=Cc2ccco2)C(=O)N1c1ccccc1)Nc1ccc(Cl)cn1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-2-[4-(furan-2-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide?
The InChIKey is VJSAOIWHILRHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O3S/c22-14-8-9-18(23-12-14)25-19(27)13-30-21-24-17(11-16-7-4-10-29-16)20(28)26(21)15-5-2-1-3-6-15/h1-12H,13H2,(H,23,25,27).
What are the key properties of N-(5-chloro-2-pyridinyl)-2-[4-(furan-2-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide?
N-(5-chloro-2-pyridinyl)-2-[4-(furan-2-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide has a molecular weight of 438.90 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-2-[4-(furan-2-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 1290564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).