5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl 6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromene-7-carboxylate

C26H32N2O6S — CID 21240259

About 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl 6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromene-7-carboxylate

5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl 6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromene-7-carboxylate (PubChem CID 21240259) has the molecular formula C26H32N2O6S and a molecular weight of 500.62 g/mol. Its IUPAC name is 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl 6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromene-7-carboxylate.

Molecular Properties

• Compound Name: 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl 6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromene-7-carboxylate
• PubChem CID: 21240259
• Molecular Formula: C26H32N2O6S
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.20
• IUPAC Name: 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl 6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromene-7-carboxylate
• SMILES: CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1C(=O)OCCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H32N2O6S/c1-6-17-12-19-21(33-14-20(22(19)29)23-28-16(2)15-35-23)13-18(17)24(30)32-11-9-7-8-10-27-25(31)34-26(3,4)5/h12-15H,6-11H2,1-5H3,(H,27,31)
• InChIKey: JGVBFPNMKPHOKQ-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 107.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl 6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromene-7-carboxylate?

The IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl 6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromene-7-carboxylate (CID 21240259) is 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl 6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromene-7-carboxylate.

What is the SMILES notation for 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl 6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromene-7-carboxylate?

The canonical SMILES for 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl 6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromene-7-carboxylate is CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1C(=O)OCCCCCNC(=O)OC(C)(C)C.

What is the InChIKey of 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl 6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromene-7-carboxylate?

The InChIKey is JGVBFPNMKPHOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O6S/c1-6-17-12-19-21(33-14-20(22(19)29)23-28-16(2)15-35-23)13-18(17)24(30)32-11-9-7-8-10-27-25(31)34-26(3,4)5/h12-15H,6-11H2,1-5H3,(H,27,31).

What are the key properties of 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl 6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromene-7-carboxylate?

5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl 6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromene-7-carboxylate has a molecular weight of 500.62 g/mol, XLogP of 5.64, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl 6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromene-7-carboxylate is sourced from PubChem (CID 21240259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).