ethyl 2-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate

C22H20N4O7S — CID 121027673

About ethyl 2-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate

ethyl 2-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate (PubChem CID 121027673) has the molecular formula C22H20N4O7S and a molecular weight of 484.49 g/mol. Its IUPAC name is ethyl 2-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate
• PubChem CID: 121027673
• Molecular Formula: C22H20N4O7S
• Molecular Weight: 484.49 g/mol
• Exact Mass: 484.11
• IUPAC Name: ethyl 2-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate
• SMILES: CCOC(=O)C1CCc2sc(NC(=O)c3c[nH]c(=O)n(Cc4ccc5c(c4)OCO5)c3=O)nc21
• InChI: InChI=1S/C22H20N4O7S/c1-2-31-20(29)12-4-6-16-17(12)24-21(34-16)25-18(27)13-8-23-22(30)26(19(13)28)9-11-3-5-14-15(7-11)33-10-32-14/h3,5,7-8,12H,2,4,6,9-10H2,1H3,(H,23,30)(H,24,25,27)
• InChIKey: LWKKXVZYBGYOAW-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 141.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.49
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate?

The IUPAC name of ethyl 2-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate (CID 121027673) is ethyl 2-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate.

What is the SMILES notation for ethyl 2-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate?

The canonical SMILES for ethyl 2-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate is CCOC(=O)C1CCc2sc(NC(=O)c3c[nH]c(=O)n(Cc4ccc5c(c4)OCO5)c3=O)nc21.

What is the InChIKey of ethyl 2-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate?

The InChIKey is LWKKXVZYBGYOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O7S/c1-2-31-20(29)12-4-6-16-17(12)24-21(34-16)25-18(27)13-8-23-22(30)26(19(13)28)9-11-3-5-14-15(7-11)33-10-32-14/h3,5,7-8,12H,2,4,6,9-10H2,1H3,(H,23,30)(H,24,25,27).

What are the key properties of ethyl 2-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate?

ethyl 2-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate has a molecular weight of 484.49 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate is sourced from PubChem (CID 121027673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).