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

C27H21ClN2O5S — CID 4708546

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

prop-2-enyl 2-[7-chloro-1-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4708546) has the molecular formula C27H21ClN2O5S and a molecular weight of 520.99 g/mol. Its IUPAC name is prop-2-enyl 2-[7-chloro-1-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[7-chloro-1-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4708546
• Molecular Formula: C27H21ClN2O5S
• Molecular Weight: 520.99 g/mol
• Exact Mass: 520.09
• IUPAC Name: prop-2-enyl 2-[7-chloro-1-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: C=CCOC(=O)c1sc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3C2c2ccc(CC)cc2)nc1C
• InChI: InChI=1S/C27H21ClN2O5S/c1-4-12-34-26(33)24-14(3)29-27(36-24)30-21(16-8-6-15(5-2)7-9-16)20-22(31)18-13-17(28)10-11-19(18)35-23(20)25(30)32/h4,6-11,13,21H,1,5,12H2,2-3H3
• InChIKey: FHGHQJHCPRZLJL-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 89.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.99
LogP ≤ 5	5.87
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 2-[7-chloro-1-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of prop-2-enyl 2-[7-chloro-1-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4708546) is prop-2-enyl 2-[7-chloro-1-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for prop-2-enyl 2-[7-chloro-1-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is C=CCOC(=O)c1sc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3C2c2ccc(CC)cc2)nc1C.

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

The InChIKey is FHGHQJHCPRZLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN2O5S/c1-4-12-34-26(33)24-14(3)29-27(36-24)30-21(16-8-6-15(5-2)7-9-16)20-22(31)18-13-17(28)10-11-19(18)35-23(20)25(30)32/h4,6-11,13,21H,1,5,12H2,2-3H3.

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

prop-2-enyl 2-[7-chloro-1-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 520.99 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[7-chloro-1-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4708546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).