ethyl 2-[1-(3,4-dichlorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate

C24H16Cl2N2O5S — CID 4504095

About ethyl 2-[1-(3,4-dichlorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[1-(3,4-dichlorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4504095) has the molecular formula C24H16Cl2N2O5S and a molecular weight of 515.37 g/mol. Its IUPAC name is ethyl 2-[1-(3,4-dichlorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[1-(3,4-dichlorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4504095
• Molecular Formula: C24H16Cl2N2O5S
• Molecular Weight: 515.37 g/mol
• Exact Mass: 514.02
• IUPAC Name: ethyl 2-[1-(3,4-dichlorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccc(Cl)c(Cl)c2)nc1C
• InChI: InChI=1S/C24H16Cl2N2O5S/c1-3-32-23(31)21-11(2)27-24(34-21)28-18(12-8-9-14(25)15(26)10-12)17-19(29)13-6-4-5-7-16(13)33-20(17)22(28)30/h4-10,18H,3H2,1-2H3
• InChIKey: JXOZCHQVKYGARX-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 89.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.37
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[1-(3,4-dichlorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4504095) is ethyl 2-[1-(3,4-dichlorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for ethyl 2-[1-(3,4-dichlorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccc(Cl)c(Cl)c2)nc1C.

What is the InChIKey of ethyl 2-[1-(3,4-dichlorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is JXOZCHQVKYGARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2N2O5S/c1-3-32-23(31)21-11(2)27-24(34-21)28-18(12-8-9-14(25)15(26)10-12)17-19(29)13-6-4-5-7-16(13)33-20(17)22(28)30/h4-10,18H,3H2,1-2H3.

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

ethyl 2-[1-(3,4-dichlorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 515.37 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-(3,4-dichlorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4504095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).