ethyl 4-methyl-2-[[4-[2-[2-(1,3-thiazol-2-ylamino)-1,3-thiazol-4-yl]propan-2-yl]-1,3-thiazol-2-yl]amino]-1,3-thiazole-5-carboxylate

C19H20N6O2S4 — CID 59707821

About ethyl 4-methyl-2-[[4-[2-[2-(1,3-thiazol-2-ylamino)-1,3-thiazol-4-yl]propan-2-yl]-1,3-thiazol-2-yl]amino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[[4-[2-[2-(1,3-thiazol-2-ylamino)-1,3-thiazol-4-yl]propan-2-yl]-1,3-thiazol-2-yl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 59707821) has the molecular formula C19H20N6O2S4 and a molecular weight of 492.68 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[4-[2-[2-(1,3-thiazol-2-ylamino)-1,3-thiazol-4-yl]propan-2-yl]-1,3-thiazol-2-yl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-methyl-2-[[4-[2-[2-(1,3-thiazol-2-ylamino)-1,3-thiazol-4-yl]propan-2-yl]-1,3-thiazol-2-yl]amino]-1,3-thiazole-5-carboxylate
• PubChem CID: 59707821
• Molecular Formula: C19H20N6O2S4
• Molecular Weight: 492.68 g/mol
• Exact Mass: 492.05
• IUPAC Name: ethyl 4-methyl-2-[[4-[2-[2-(1,3-thiazol-2-ylamino)-1,3-thiazol-4-yl]propan-2-yl]-1,3-thiazol-2-yl]amino]-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(Nc2nc(C(C)(C)c3csc(Nc4nccs4)n3)cs2)nc1C
• InChI: InChI=1S/C19H20N6O2S4/c1-5-27-14(26)13-10(2)21-18(31-13)25-17-23-12(9-30-17)19(3,4)11-8-29-16(22-11)24-15-20-6-7-28-15/h6-9H,5H2,1-4H3,(H,20,22,24)(H,21,23,25)
• InChIKey: KBSWVBYNEQCWBX-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 101.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	492.68
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[4-[2-[2-(1,3-thiazol-2-ylamino)-1,3-thiazol-4-yl]propan-2-yl]-1,3-thiazol-2-yl]amino]-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 4-methyl-2-[[4-[2-[2-(1,3-thiazol-2-ylamino)-1,3-thiazol-4-yl]propan-2-yl]-1,3-thiazol-2-yl]amino]-1,3-thiazole-5-carboxylate (CID 59707821) is ethyl 4-methyl-2-[[4-[2-[2-(1,3-thiazol-2-ylamino)-1,3-thiazol-4-yl]propan-2-yl]-1,3-thiazol-2-yl]amino]-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 4-methyl-2-[[4-[2-[2-(1,3-thiazol-2-ylamino)-1,3-thiazol-4-yl]propan-2-yl]-1,3-thiazol-2-yl]amino]-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 4-methyl-2-[[4-[2-[2-(1,3-thiazol-2-ylamino)-1,3-thiazol-4-yl]propan-2-yl]-1,3-thiazol-2-yl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(C(C)(C)c3csc(Nc4nccs4)n3)cs2)nc1C.

What is the InChIKey of ethyl 4-methyl-2-[[4-[2-[2-(1,3-thiazol-2-ylamino)-1,3-thiazol-4-yl]propan-2-yl]-1,3-thiazol-2-yl]amino]-1,3-thiazole-5-carboxylate?

The InChIKey is KBSWVBYNEQCWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2S4/c1-5-27-14(26)13-10(2)21-18(31-13)25-17-23-12(9-30-17)19(3,4)11-8-29-16(22-11)24-15-20-6-7-28-15/h6-9H,5H2,1-4H3,(H,20,22,24)(H,21,23,25).

What are the key properties of ethyl 4-methyl-2-[[4-[2-[2-(1,3-thiazol-2-ylamino)-1,3-thiazol-4-yl]propan-2-yl]-1,3-thiazol-2-yl]amino]-1,3-thiazole-5-carboxylate?

ethyl 4-methyl-2-[[4-[2-[2-(1,3-thiazol-2-ylamino)-1,3-thiazol-4-yl]propan-2-yl]-1,3-thiazol-2-yl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 492.68 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-methyl-2-[[4-[2-[2-(1,3-thiazol-2-ylamino)-1,3-thiazol-4-yl]propan-2-yl]-1,3-thiazol-2-yl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 59707821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).