ethyl 2-[5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate

C21H23N5O2S2 — CID 133155451

About ethyl 2-[5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate

ethyl 2-[5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 133155451) has the molecular formula C21H23N5O2S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is ethyl 2-[5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate
• PubChem CID: 133155451
• Molecular Formula: C21H23N5O2S2
• Molecular Weight: 441.58 g/mol
• Exact Mass: 441.13
• IUPAC Name: ethyl 2-[5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate
• SMILES: CCOC(=O)CN1C(=S)NC(c2ccccn2)C1c1cc(C)n(-c2nccs2)c1C
• InChI: InChI=1S/C21H23N5O2S2/c1-4-28-17(27)12-25-19(18(24-20(25)29)16-7-5-6-8-22-16)15-11-13(2)26(14(15)3)21-23-9-10-30-21/h5-11,18-19H,4,12H2,1-3H3,(H,24,29)
• InChIKey: NUNIOYJDAGDITH-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.58
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate?

The IUPAC name of ethyl 2-[5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate (CID 133155451) is ethyl 2-[5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate.

What is the SMILES notation for ethyl 2-[5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate?

The canonical SMILES for ethyl 2-[5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate is CCOC(=O)CN1C(=S)NC(c2ccccn2)C1c1cc(C)n(-c2nccs2)c1C.

What is the InChIKey of ethyl 2-[5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate?

The InChIKey is NUNIOYJDAGDITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S2/c1-4-28-17(27)12-25-19(18(24-20(25)29)16-7-5-6-8-22-16)15-11-13(2)26(14(15)3)21-23-9-10-30-21/h5-11,18-19H,4,12H2,1-3H3,(H,24,29).

What are the key properties of ethyl 2-[5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate?

ethyl 2-[5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 441.58 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 133155451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).