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

C26H18BrClN2O7S — CID 4708603

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

prop-2-enyl 2-[1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-chloro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4708603) has the molecular formula C26H18BrClN2O7S and a molecular weight of 617.86 g/mol. Its IUPAC name is prop-2-enyl 2-[1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-chloro-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-[1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-chloro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4708603
• Molecular Formula: C26H18BrClN2O7S
• Molecular Weight: 617.86 g/mol
• Exact Mass: 615.97
• IUPAC Name: prop-2-enyl 2-[1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-chloro-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)c3C2c2cc(Br)c(O)c(OC)c2)nc1C
• InChI: InChI=1S/C26H18BrClN2O7S/c1-4-7-36-25(34)23-11(2)29-26(38-23)30-19(12-8-15(27)21(32)17(9-12)35-3)18-20(31)14-10-13(28)5-6-16(14)37-22(18)24(30)33/h4-6,8-10,19,32H,1,7H2,2-3H3
• InChIKey: MAMLRMCMDWOHEO-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 119.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.86
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-chloro-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-[1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-chloro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4708603) is prop-2-enyl 2-[1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-chloro-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-[1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-chloro-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-[1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-chloro-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)c3C2c2cc(Br)c(O)c(OC)c2)nc1C.

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

The InChIKey is MAMLRMCMDWOHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrClN2O7S/c1-4-7-36-25(34)23-11(2)29-26(38-23)30-19(12-8-15(27)21(32)17(9-12)35-3)18-20(31)14-10-13(28)5-6-16(14)37-22(18)24(30)33/h4-6,8-10,19,32H,1,7H2,2-3H3.

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

prop-2-enyl 2-[1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-chloro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 617.86 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-chloro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4708603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).