methyl 4-[5-[5-(2,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate

C23H21Cl2N3O3S — CID 133155902

IUPACmethyl 4-[5-[5-(2,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
SMILESCOC(=O)CCCN1C(=S)NC(c2ccccn2)C1c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C23H21Cl2N3O3S/c1-30-20(29)6-4-12-28-22(21(27-23(28)32)17-5-2-3-11-26-17)19-10-9-18(31-19)15-8-7-14(24)13-16(15)25/h2-3,5,7-11,13,21-22H,4,6,12H2,1H3,(H,27,32)
InChIKeyDNXKIOVBFUAZKO-UHFFFAOYSA-N
MW490.41 g/mol
LogP5.57
Rot. Bonds7

About methyl 4-[5-[5-(2,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate

methyl 4-[5-[5-(2,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate (PubChem CID 133155902) has the molecular formula C23H21Cl2N3O3S and a molecular weight of 490.41 g/mol. Its IUPAC name is methyl 4-[5-[5-(2,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[5-[5-(2,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
PubChem CID133155902
Molecular FormulaC23H21Cl2N3O3S
Molecular Weight490.41 g/mol
Exact Mass489.07
IUPAC Namemethyl 4-[5-[5-(2,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
SMILESCOC(=O)CCCN1C(=S)NC(c2ccccn2)C1c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C23H21Cl2N3O3S/c1-30-20(29)6-4-12-28-22(21(27-23(28)32)17-5-2-3-11-26-17)19-10-9-18(31-19)15-8-7-14(24)13-16(15)25/h2-3,5,7-11,13,21-22H,4,6,12H2,1H3,(H,27,32)
InChIKeyDNXKIOVBFUAZKO-UHFFFAOYSA-N
XLogP5.57
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.41
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
CID 133155891
3-[5-[5-(2,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide
CID 133209552
3-[(4R,5R)-5-[5-(2,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
CID 100685613
3-[5-[5-(2,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide
CID 133218464
3-[(4R,5R)-5-[5-(2,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide
CID 100700631
methyl 3-[5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate
CID 133155738
methyl 3-[5-(5-methylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate
CID 133155599
3-[(4R,5S)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
CID 100670892
methyl 4-[5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
CID 133155794
3-[(4S,5S)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide
CID 100693586
N-[4-[(4S,5R)-5-[5-(2,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide
CID 100583492
5-[5-(2,4-dichlorophenyl)furan-2-yl]-1-(3,5-dimethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133158503

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[5-(2,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate?
The IUPAC name of methyl 4-[5-[5-(2,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate (CID 133155902) is methyl 4-[5-[5-(2,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate.
What is the SMILES notation for methyl 4-[5-[5-(2,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate?
The canonical SMILES for methyl 4-[5-[5-(2,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate is COC(=O)CCCN1C(=S)NC(c2ccccn2)C1c1ccc(-c2ccc(Cl)cc2Cl)o1.
What is the InChIKey of methyl 4-[5-[5-(2,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate?
The InChIKey is DNXKIOVBFUAZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3O3S/c1-30-20(29)6-4-12-28-22(21(27-23(28)32)17-5-2-3-11-26-17)19-10-9-18(31-19)15-8-7-14(24)13-16(15)25/h2-3,5,7-11,13,21-22H,4,6,12H2,1H3,(H,27,32).
What are the key properties of methyl 4-[5-[5-(2,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate?
methyl 4-[5-[5-(2,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate has a molecular weight of 490.41 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[5-(2,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate is sourced from PubChem (CID 133155902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).