tert-butyl 2-[[2-(4-methylsulfonylphenyl)acetyl]amino]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-5-carboxylate

C22H29N3O5S2 — CID 123878666

About tert-butyl 2-[[2-(4-methylsulfonylphenyl)acetyl]amino]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-5-carboxylate

tert-butyl 2-[[2-(4-methylsulfonylphenyl)acetyl]amino]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-5-carboxylate (PubChem CID 123878666) has the molecular formula C22H29N3O5S2 and a molecular weight of 479.62 g/mol. Its IUPAC name is tert-butyl 2-[[2-(4-methylsulfonylphenyl)acetyl]amino]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-(4-methylsulfonylphenyl)acetyl]amino]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-5-carboxylate
• PubChem CID: 123878666
• Molecular Formula: C22H29N3O5S2
• Molecular Weight: 479.62 g/mol
• Exact Mass: 479.15
• IUPAC Name: tert-butyl 2-[[2-(4-methylsulfonylphenyl)acetyl]amino]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-5-carboxylate
• SMILES: CC(C)C1c2nc(NC(=O)Cc3ccc(S(C)(=O)=O)cc3)sc2CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C22H29N3O5S2/c1-13(2)19-18-16(12-25(19)21(27)30-22(3,4)5)31-20(24-18)23-17(26)11-14-7-9-15(10-8-14)32(6,28)29/h7-10,13,19H,11-12H2,1-6H3,(H,23,24,26)
• InChIKey: ZTVKSJAKNGZSMD-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 105.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.62
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(4-methylsulfonylphenyl)acetyl]amino]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-5-carboxylate?

The IUPAC name of tert-butyl 2-[[2-(4-methylsulfonylphenyl)acetyl]amino]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-5-carboxylate (CID 123878666) is tert-butyl 2-[[2-(4-methylsulfonylphenyl)acetyl]amino]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-5-carboxylate.

What is the SMILES notation for tert-butyl 2-[[2-(4-methylsulfonylphenyl)acetyl]amino]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-5-carboxylate?

The canonical SMILES for tert-butyl 2-[[2-(4-methylsulfonylphenyl)acetyl]amino]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-5-carboxylate is CC(C)C1c2nc(NC(=O)Cc3ccc(S(C)(=O)=O)cc3)sc2CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[[2-(4-methylsulfonylphenyl)acetyl]amino]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-5-carboxylate?

The InChIKey is ZTVKSJAKNGZSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S2/c1-13(2)19-18-16(12-25(19)21(27)30-22(3,4)5)31-20(24-18)23-17(26)11-14-7-9-15(10-8-14)32(6,28)29/h7-10,13,19H,11-12H2,1-6H3,(H,23,24,26).

What are the key properties of tert-butyl 2-[[2-(4-methylsulfonylphenyl)acetyl]amino]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-5-carboxylate?

tert-butyl 2-[[2-(4-methylsulfonylphenyl)acetyl]amino]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-5-carboxylate has a molecular weight of 479.62 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-(4-methylsulfonylphenyl)acetyl]amino]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-5-carboxylate is sourced from PubChem (CID 123878666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).