3-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylpropanenitrile

C18H14ClN3O3S — CID 7265035

IUPAC3-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylpropanenitrile
SMILESCOc1ccc(N2C(=O)/C(=C\c3ccco3)N=C2SCCC#N)cc1Cl
InChIInChI=1S/C18H14ClN3O3S/c1-24-16-6-5-12(10-14(16)19)22-17(23)15(11-13-4-2-8-25-13)21-18(22)26-9-3-7-20/h2,4-6,8,10-11H,3,9H2,1H3/b15-11+
InChIKeyKMNBEFSZJKXOEI-RVDMUPIBSA-N
MW387.85 g/mol
LogP4.33
Rot. Bonds5

About 3-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylpropanenitrile

3-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylpropanenitrile (PubChem CID 7265035) has the molecular formula C18H14ClN3O3S and a molecular weight of 387.85 g/mol. Its IUPAC name is 3-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylpropanenitrile.

Molecular Properties

Compound Name3-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylpropanenitrile
PubChem CID7265035
Molecular FormulaC18H14ClN3O3S
Molecular Weight387.85 g/mol
Exact Mass387.04
IUPAC Name3-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylpropanenitrile
SMILESCOc1ccc(N2C(=O)/C(=C\c3ccco3)N=C2SCCC#N)cc1Cl
InChIInChI=1S/C18H14ClN3O3S/c1-24-16-6-5-12(10-14(16)19)22-17(23)15(11-13-4-2-8-25-13)21-18(22)26-9-3-7-20/h2,4-6,8,10-11H,3,9H2,1H3/b15-11+
InChIKeyKMNBEFSZJKXOEI-RVDMUPIBSA-N
XLogP4.33
TPSA78.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.85
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-4-methoxyphenyl)-5-(furan-2-ylmethylidene)-2-[2-(4-methylphenoxy)ethylsulfanyl]imidazol-4-one
CID 4005933
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-propan-2-ylacetamide
CID 2607823
(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-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-cyclooctylacetamide
CID 2413236
(2R)-2-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylpropanamide
CID 7265019
2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide
CID 6258761
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
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-but-2-ynylsulfanyl-3-(3-chloro-4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one
CID 76854198
(5E)-2-(2-butoxyethylsulfanyl)-3-(3-chloro-4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one
CID 60524550
(5E)-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-(3-chloro-4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one
CID 35356293

Frequently Asked Questions

What is the IUPAC name of 3-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylpropanenitrile?
The IUPAC name of 3-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylpropanenitrile (CID 7265035) is 3-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylpropanenitrile.
What is the SMILES notation for 3-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylpropanenitrile?
The canonical SMILES for 3-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylpropanenitrile is COc1ccc(N2C(=O)/C(=C\c3ccco3)N=C2SCCC#N)cc1Cl.
What is the InChIKey of 3-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylpropanenitrile?
The InChIKey is KMNBEFSZJKXOEI-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H14ClN3O3S/c1-24-16-6-5-12(10-14(16)19)22-17(23)15(11-13-4-2-8-25-13)21-18(22)26-9-3-7-20/h2,4-6,8,10-11H,3,9H2,1H3/b15-11+.
What are the key properties of 3-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylpropanenitrile?
3-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylpropanenitrile has a molecular weight of 387.85 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylpropanenitrile is sourced from PubChem (CID 7265035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).