prop-2-enyl 4-methyl-2-[(1S)-7-methyl-1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate

C27H22N2O5S — CID 2144017

About prop-2-enyl 4-methyl-2-[(1S)-7-methyl-1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate

prop-2-enyl 4-methyl-2-[(1S)-7-methyl-1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate (PubChem CID 2144017) has the molecular formula C27H22N2O5S and a molecular weight of 486.55 g/mol. Its IUPAC name is prop-2-enyl 4-methyl-2-[(1S)-7-methyl-1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 4-methyl-2-[(1S)-7-methyl-1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate
• PubChem CID: 2144017
• Molecular Formula: C27H22N2O5S
• Molecular Weight: 486.55 g/mol
• Exact Mass: 486.12
• IUPAC Name: prop-2-enyl 4-methyl-2-[(1S)-7-methyl-1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate
• SMILES: C=CCOC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccc(C)cc2)nc1C
• InChI: InChI=1S/C27H22N2O5S/c1-5-12-33-26(32)24-16(4)28-27(35-24)29-21(17-9-6-14(2)7-10-17)20-22(30)18-13-15(3)8-11-19(18)34-23(20)25(29)31/h5-11,13,21H,1,12H2,2-4H3/t21-/m0/s1
• InChIKey: TYMUACFOMFRVOL-NRFANRHFSA-N
• XLogP: 5.27
• TPSA: 89.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.55
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-methyl-2-[(1S)-7-methyl-1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate?

The IUPAC name of prop-2-enyl 4-methyl-2-[(1S)-7-methyl-1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate (CID 2144017) is prop-2-enyl 4-methyl-2-[(1S)-7-methyl-1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate.

What is the SMILES notation for prop-2-enyl 4-methyl-2-[(1S)-7-methyl-1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate?

The canonical SMILES for prop-2-enyl 4-methyl-2-[(1S)-7-methyl-1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate is C=CCOC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccc(C)cc2)nc1C.

What is the InChIKey of prop-2-enyl 4-methyl-2-[(1S)-7-methyl-1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate?

The InChIKey is TYMUACFOMFRVOL-NRFANRHFSA-N. The full InChI is InChI=1S/C27H22N2O5S/c1-5-12-33-26(32)24-16(4)28-27(35-24)29-21(17-9-6-14(2)7-10-17)20-22(30)18-13-15(3)8-11-19(18)34-23(20)25(29)31/h5-11,13,21H,1,12H2,2-4H3/t21-/m0/s1.

What are the key properties of prop-2-enyl 4-methyl-2-[(1S)-7-methyl-1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate?

prop-2-enyl 4-methyl-2-[(1S)-7-methyl-1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 486.55 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 4-methyl-2-[(1S)-7-methyl-1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 2144017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).