2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-cyclooctylacetamide

C25H28ClN3O4S — CID 2413236

IUPAC2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-cyclooctylacetamide
SMILESCOc1ccc(N2C(=O)/C(=C/c3ccco3)N=C2SCC(=O)NC2CCCCCCC2)cc1Cl
InChIInChI=1S/C25H28ClN3O4S/c1-32-22-12-11-18(14-20(22)26)29-24(31)21(15-19-10-7-13-33-19)28-25(29)34-16-23(30)27-17-8-5-3-2-4-6-9-17/h7,10-15,17H,2-6,8-9,16H2,1H3,(H,27,30)/b21-15-
InChIKeyPHYDSKDTWPWDCW-QNGOZBTKSA-N
MW502.04 g/mol
LogP5.65
Rot. Bonds6

About 2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-cyclooctylacetamide

2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-cyclooctylacetamide (PubChem CID 2413236) has the molecular formula C25H28ClN3O4S and a molecular weight of 502.04 g/mol. Its IUPAC name is 2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-cyclooctylacetamide.

Molecular Properties

Compound Name2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-cyclooctylacetamide
PubChem CID2413236
Molecular FormulaC25H28ClN3O4S
Molecular Weight502.04 g/mol
Exact Mass501.15
IUPAC Name2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-cyclooctylacetamide
SMILESCOc1ccc(N2C(=O)/C(=C/c3ccco3)N=C2SCC(=O)NC2CCCCCCC2)cc1Cl
InChIInChI=1S/C25H28ClN3O4S/c1-32-22-12-11-18(14-20(22)26)29-24(31)21(15-19-10-7-13-33-19)28-25(29)34-16-23(30)27-17-8-5-3-2-4-6-9-17/h7,10-15,17H,2-6,8-9,16H2,1H3,(H,27,30)/b21-15-
InChIKeyPHYDSKDTWPWDCW-QNGOZBTKSA-N
XLogP5.65
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.04
LogP ≤ 55.65
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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Related Compounds

2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 2607823
2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-cyclopentylacetamide
CID 4537464
(5E)-3-(3-chloro-4-methoxyphenyl)-5-(furan-2-ylmethylidene)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylimidazol-4-one
CID 2635061
2-[(4E)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-cyclopropylacetamide
CID 2680958
2-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N,N-diethylacetamide
CID 2607834
2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide
CID 6258761
3-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylpropanenitrile
CID 7265035
2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 2479477
3-(3-chloro-4-methoxyphenyl)-5-(furan-2-ylmethylidene)-2-[2-(4-methylphenoxy)ethylsulfanyl]imidazol-4-one
CID 4005933
(2R)-2-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylpropanamide
CID 7265019
N-cyclopentyl-2-[(4E)-4-[(3,4-dichlorophenyl)methylidene]-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanylacetamide
CID 2479140
7-[[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2607820

Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-cyclooctylacetamide?
The IUPAC name of 2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-cyclooctylacetamide (CID 2413236) is 2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-cyclooctylacetamide.
What is the SMILES notation for 2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-cyclooctylacetamide?
The canonical SMILES for 2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-cyclooctylacetamide is COc1ccc(N2C(=O)/C(=C/c3ccco3)N=C2SCC(=O)NC2CCCCCCC2)cc1Cl.
What is the InChIKey of 2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-cyclooctylacetamide?
The InChIKey is PHYDSKDTWPWDCW-QNGOZBTKSA-N. The full InChI is InChI=1S/C25H28ClN3O4S/c1-32-22-12-11-18(14-20(22)26)29-24(31)21(15-19-10-7-13-33-19)28-25(29)34-16-23(30)27-17-8-5-3-2-4-6-9-17/h7,10-15,17H,2-6,8-9,16H2,1H3,(H,27,30)/b21-15-.
What are the key properties of 2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-cyclooctylacetamide?
2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-cyclooctylacetamide has a molecular weight of 502.04 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-cyclooctylacetamide is sourced from PubChem (CID 2413236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).