[6-butyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C28H36N2O6S — CID 3439554

About [6-butyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

[6-butyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 3439554) has the molecular formula C28H36N2O6S and a molecular weight of 528.67 g/mol. Its IUPAC name is [6-butyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

• Compound Name: [6-butyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
• PubChem CID: 3439554
• Molecular Formula: C28H36N2O6S
• Molecular Weight: 528.67 g/mol
• Exact Mass: 528.23
• IUPAC Name: [6-butyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
• SMILES: CCCCc1cc2c(=O)c(-c3csc(C)n3)coc2cc1OC(=O)C(CC(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H36N2O6S/c1-8-9-10-18-12-19-24(34-14-20(25(19)31)22-15-37-17(4)29-22)13-23(18)35-26(32)21(11-16(2)3)30-27(33)36-28(5,6)7/h12-16,21H,8-11H2,1-7H3,(H,30,33)
• InChIKey: MRCXIAFPYVVHSC-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 107.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.67
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-butyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The IUPAC name of [6-butyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 3439554) is [6-butyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

What is the SMILES notation for [6-butyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The canonical SMILES for [6-butyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CCCCc1cc2c(=O)c(-c3csc(C)n3)coc2cc1OC(=O)C(CC(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of [6-butyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The InChIKey is MRCXIAFPYVVHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O6S/c1-8-9-10-18-12-19-24(34-14-20(25(19)31)22-15-37-17(4)29-22)13-23(18)35-26(32)21(11-16(2)3)30-27(33)36-28(5,6)7/h12-16,21H,8-11H2,1-7H3,(H,30,33).

What are the key properties of [6-butyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

[6-butyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 528.67 g/mol, XLogP of 6.41, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-butyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 3439554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).