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

C20H20ClN3O4S — CID 2607823

IUPAC2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide
SMILESCOc1ccc(N2C(=O)/C(=C/c3ccco3)N=C2SCC(=O)NC(C)C)cc1Cl
InChIInChI=1S/C20H20ClN3O4S/c1-12(2)22-18(25)11-29-20-23-16(10-14-5-4-8-28-14)19(26)24(20)13-6-7-17(27-3)15(21)9-13/h4-10,12H,11H2,1-3H3,(H,22,25)/b16-10-
InChIKeyGKOOLATVKUGOHF-YBEGLDIGSA-N
MW433.92 g/mol
LogP3.94
Rot. Bonds6

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

2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide (PubChem CID 2607823) has the molecular formula C20H20ClN3O4S and a molecular weight of 433.92 g/mol. Its IUPAC name is 2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide
PubChem CID2607823
Molecular FormulaC20H20ClN3O4S
Molecular Weight433.92 g/mol
Exact Mass433.09
IUPAC Name2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide
SMILESCOc1ccc(N2C(=O)/C(=C/c3ccco3)N=C2SCC(=O)NC(C)C)cc1Cl
InChIInChI=1S/C20H20ClN3O4S/c1-12(2)22-18(25)11-29-20-23-16(10-14-5-4-8-28-14)19(26)24(20)13-6-7-17(27-3)15(21)9-13/h4-10,12H,11H2,1-3H3,(H,22,25)/b16-10-
InChIKeyGKOOLATVKUGOHF-YBEGLDIGSA-N
XLogP3.94
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.92
LogP ≤ 53.94
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-(4-phenylbutan-2-yl)acetamide
CID 6258761
2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-cyclooctylacetamide
CID 2413236
2-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N,N-diethylacetamide
CID 2607834
2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 4811857
(5E)-3-(3-chloro-4-methoxyphenyl)-5-(furan-2-ylmethylidene)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylimidazol-4-one
CID 2635061
(2R)-2-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylpropanamide
CID 7265019
3-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylpropanenitrile
CID 7265035
2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)acetamide
CID 3532149
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
3-(3-chloro-4-methoxyphenyl)-5-(furan-2-ylmethylidene)-2-[2-(4-methylphenoxy)ethylsulfanyl]imidazol-4-one
CID 4005933
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
2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 3511191

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-propan-2-ylacetamide?
The IUPAC name of 2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide (CID 2607823) is 2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide is COc1ccc(N2C(=O)/C(=C/c3ccco3)N=C2SCC(=O)NC(C)C)cc1Cl.
What is the InChIKey of 2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide?
The InChIKey is GKOOLATVKUGOHF-YBEGLDIGSA-N. The full InChI is InChI=1S/C20H20ClN3O4S/c1-12(2)22-18(25)11-29-20-23-16(10-14-5-4-8-28-14)19(26)24(20)13-6-7-17(27-3)15(21)9-13/h4-10,12H,11H2,1-3H3,(H,22,25)/b16-10-.
What are the key properties of 2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide?
2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide has a molecular weight of 433.92 g/mol, XLogP of 3.94, 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-propan-2-ylacetamide is sourced from PubChem (CID 2607823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).