3-methyl-4-[5-(3-methyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoic acid

C21H19N3O3S — CID 133221484

IUPAC3-methyl-4-[5-(3-methyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1ccc(C2C(c3ccccn3)NC(=S)N2C)o1
InChIInChI=1S/C21H19N3O3S/c1-12-11-13(20(25)26)6-7-14(12)16-8-9-17(27-16)19-18(23-21(28)24(19)2)15-5-3-4-10-22-15/h3-11,18-19H,1-2H3,(H,23,28)(H,25,26)
InChIKeyBEPSRPRHGKDBDN-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.95
Rot. Bonds4

About 3-methyl-4-[5-(3-methyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoic acid

3-methyl-4-[5-(3-methyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoic acid (PubChem CID 133221484) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 3-methyl-4-[5-(3-methyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[5-(3-methyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoic acid
PubChem CID133221484
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name3-methyl-4-[5-(3-methyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1ccc(C2C(c3ccccn3)NC(=S)N2C)o1
InChIInChI=1S/C21H19N3O3S/c1-12-11-13(20(25)26)6-7-14(12)16-8-9-17(27-16)19-18(23-21(28)24(19)2)15-5-3-4-10-22-15/h3-11,18-19H,1-2H3,(H,23,28)(H,25,26)
InChIKeyBEPSRPRHGKDBDN-UHFFFAOYSA-N
XLogP3.95
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid
CID 100527458
3-methyl-4-[5-[(4S,5S)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 125078527
4-[5-[3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid
CID 133208079
4-[5-[(4R,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid
CID 100521337
4-[5-[(4R,5S)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid
CID 100521322
4-[5-[(4S,5S)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid
CID 100521314
4-[5-[3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid
CID 133242693
4-[5-[(4S,5S)-3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid
CID 100633216
4-[5-[(4S,5R)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid
CID 100552431
4-[5-[(4R,5R)-3-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid
CID 100589776
4-chloro-3-[5-[3-(4-propan-2-ylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 133158849
2-[5-[(4S,5R)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 100508980

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[5-(3-methyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoic acid?
The IUPAC name of 3-methyl-4-[5-(3-methyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoic acid (CID 133221484) is 3-methyl-4-[5-(3-methyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoic acid.
What is the SMILES notation for 3-methyl-4-[5-(3-methyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoic acid?
The canonical SMILES for 3-methyl-4-[5-(3-methyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoic acid is Cc1cc(C(=O)O)ccc1-c1ccc(C2C(c3ccccn3)NC(=S)N2C)o1.
What is the InChIKey of 3-methyl-4-[5-(3-methyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoic acid?
The InChIKey is BEPSRPRHGKDBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-12-11-13(20(25)26)6-7-14(12)16-8-9-17(27-16)19-18(23-21(28)24(19)2)15-5-3-4-10-22-15/h3-11,18-19H,1-2H3,(H,23,28)(H,25,26).
What are the key properties of 3-methyl-4-[5-(3-methyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoic acid?
3-methyl-4-[5-(3-methyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoic acid has a molecular weight of 393.47 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[5-(3-methyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoic acid is sourced from PubChem (CID 133221484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).