(5S)-3-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(furan-2-yl)-5-methylimidazolidine-2,4-dione

C21H18N4O4S2 — CID 41096793

About (5S)-3-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(furan-2-yl)-5-methylimidazolidine-2,4-dione

(5S)-3-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(furan-2-yl)-5-methylimidazolidine-2,4-dione (PubChem CID 41096793) has the molecular formula C21H18N4O4S2 and a molecular weight of 454.53 g/mol. Its IUPAC name is (5S)-3-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(furan-2-yl)-5-methylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-3-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(furan-2-yl)-5-methylimidazolidine-2,4-dione
• PubChem CID: 41096793
• Molecular Formula: C21H18N4O4S2
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.08
• IUPAC Name: (5S)-3-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(furan-2-yl)-5-methylimidazolidine-2,4-dione
• SMILES: C[C@@]1(c2ccco2)NC(=O)N(CC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)C1=O
• InChI: InChI=1S/C21H18N4O4S2/c1-21(17-7-2-8-29-17)19(27)24(20(28)22-21)12-18(26)25-14(16-6-4-10-31-16)11-13(23-25)15-5-3-9-30-15/h2-10,14H,11-12H2,1H3,(H,22,28)/t14-,21-/m0/s1
• InChIKey: XFXSSTSGBVNQJU-QKKBWIMNSA-N
• XLogP: 3.55
• TPSA: 95.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(furan-2-yl)-5-methylimidazolidine-2,4-dione?

The IUPAC name of (5S)-3-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(furan-2-yl)-5-methylimidazolidine-2,4-dione (CID 41096793) is (5S)-3-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(furan-2-yl)-5-methylimidazolidine-2,4-dione.

What is the SMILES notation for (5S)-3-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(furan-2-yl)-5-methylimidazolidine-2,4-dione?

The canonical SMILES for (5S)-3-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(furan-2-yl)-5-methylimidazolidine-2,4-dione is C[C@@]1(c2ccco2)NC(=O)N(CC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)C1=O.

What is the InChIKey of (5S)-3-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(furan-2-yl)-5-methylimidazolidine-2,4-dione?

The InChIKey is XFXSSTSGBVNQJU-QKKBWIMNSA-N. The full InChI is InChI=1S/C21H18N4O4S2/c1-21(17-7-2-8-29-17)19(27)24(20(28)22-21)12-18(26)25-14(16-6-4-10-31-16)11-13(23-25)15-5-3-9-30-15/h2-10,14H,11-12H2,1H3,(H,22,28)/t14-,21-/m0/s1.

What are the key properties of (5S)-3-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(furan-2-yl)-5-methylimidazolidine-2,4-dione?

(5S)-3-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(furan-2-yl)-5-methylimidazolidine-2,4-dione has a molecular weight of 454.53 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(furan-2-yl)-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 41096793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).