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

C24H23N3O4S — CID 125080690

IUPAC2-[5-[(4S,5R)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)o1
InChIInChI=1S/C24H23N3O4S/c28-23(29)17-8-2-1-7-16(17)19-10-11-20(31-19)22-21(18-9-3-4-12-25-18)26-24(32)27(22)14-15-6-5-13-30-15/h1-4,7-12,15,21-22H,5-6,13-14H2,(H,26,32)(H,28,29)/t15-,21+,22-/m1/s1
InChIKeyUCLQIHBVRAXTSN-KBJGYGKASA-N
MW449.53 g/mol
LogP4.19
Rot. Bonds6

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

2-[5-[(4S,5R)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid (PubChem CID 125080690) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is 2-[5-[(4S,5R)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[(4S,5R)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
PubChem CID125080690
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Name2-[5-[(4S,5R)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)o1
InChIInChI=1S/C24H23N3O4S/c28-23(29)17-8-2-1-7-16(17)19-10-11-20(31-19)22-21(18-9-3-4-12-25-18)26-24(32)27(22)14-15-6-5-13-30-15/h1-4,7-12,15,21-22H,5-6,13-14H2,(H,26,32)(H,28,29)/t15-,21+,22-/m1/s1
InChIKeyUCLQIHBVRAXTSN-KBJGYGKASA-N
XLogP4.19
TPSA87.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.19
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

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
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-[5-[3-(oxolan-2-ylmethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 133223660
5-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133223662
2-[5-(3-cyclohexyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoic acid
CID 133222822
2-[5-[3-(3-methoxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 133222652
2-[5-[(4R,5S)-3-(3-anilinopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 100533146
(4S,5S)-1-[[(2R)-oxolan-2-yl]methyl]-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 125079774
(4R,5S)-5-[5-(3-nitrophenyl)furan-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125080257
2-[5-[(4R,5R)-3-[3-(2-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 100700498
2-[5-[(4S,5S)-3-[3-(naphthalen-1-ylamino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 100731728
2-[5-[(4S,5R)-3-[3-(3-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 100712490

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4S,5R)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?
The IUPAC name of 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) is 2-[5-[(4S,5R)-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 2-[5-[(4S,5R)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-[5-[(4S,5R)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid is O=C(O)c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)o1.
What is the InChIKey of 2-[5-[(4S,5R)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?
The InChIKey is UCLQIHBVRAXTSN-KBJGYGKASA-N. The full InChI is InChI=1S/C24H23N3O4S/c28-23(29)17-8-2-1-7-16(17)19-10-11-20(31-19)22-21(18-9-3-4-12-25-18)26-24(32)27(22)14-15-6-5-13-30-15/h1-4,7-12,15,21-22H,5-6,13-14H2,(H,26,32)(H,28,29)/t15-,21+,22-/m1/s1.
What are the key properties of 2-[5-[(4S,5R)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?
2-[5-[(4S,5R)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid has a molecular weight of 449.53 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4S,5R)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid is sourced from PubChem (CID 125080690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).