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

C25H25N3O4S — CID 125078527

IUPAC3-methyl-4-[5-[(4S,5S)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)o1
InChIInChI=1S/C25H25N3O4S/c1-15-13-16(24(29)30)7-8-18(15)20-9-10-21(32-20)23-22(19-6-2-3-11-26-19)27-25(33)28(23)14-17-5-4-12-31-17/h2-3,6-11,13,17,22-23H,4-5,12,14H2,1H3,(H,27,33)(H,29,30)/t17-,22-,23-/m1/s1
InChIKeyJEBKTLCZXAPBTP-NLSFWIRASA-N
MW463.56 g/mol
LogP4.50
Rot. Bonds6

About 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

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 (PubChem CID 125078527) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-methyl-4-[5-[(4S,5S)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
PubChem CID125078527
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Name3-methyl-4-[5-[(4S,5S)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)o1
InChIInChI=1S/C25H25N3O4S/c1-15-13-16(24(29)30)7-8-18(15)20-9-10-21(32-20)23-22(19-6-2-3-11-26-19)27-25(33)28(23)14-17-5-4-12-31-17/h2-3,6-11,13,17,22-23H,4-5,12,14H2,1H3,(H,27,33)(H,29,30)/t17-,22-,23-/m1/s1
InChIKeyJEBKTLCZXAPBTP-NLSFWIRASA-N
XLogP4.50
TPSA87.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[(4S,5R)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 125080690
3-[5-[3-(oxolan-2-ylmethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 133223660
5-[5-[3-(oxolan-2-ylmethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid
CID 133223665
3-methyl-4-[5-(3-methyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoic acid
CID 133221484
4-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid
CID 100527458
5-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133223662
(4R,5S)-5-[5-(3-nitrophenyl)furan-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125080257
(4S,5S)-1-[[(2R)-oxolan-2-yl]methyl]-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 125079774
3-[2-[(4S,5R)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 125077415
5-(5-methyl-1H-pyrrol-2-yl)-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133223679
(4S,5S)-5-(5-methyl-1H-pyrrol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125076548
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C(=O)O)ccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)o1.
What is the InChIKey of 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?
The InChIKey is JEBKTLCZXAPBTP-NLSFWIRASA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-15-13-16(24(29)30)7-8-18(15)20-9-10-21(32-20)23-22(19-6-2-3-11-26-19)27-25(33)28(23)14-17-5-4-12-31-17/h2-3,6-11,13,17,22-23H,4-5,12,14H2,1H3,(H,27,33)(H,29,30)/t17-,22-,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 463.56 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 125078527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).