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

C30H27ClN2O7S — CID 4708586

About prop-2-enyl 2-[1-(4-butoxy-3-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-(4-butoxy-3-methoxyphenyl)-7-chloro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4708586) has the molecular formula C30H27ClN2O7S and a molecular weight of 595.07 g/mol. Its IUPAC name is prop-2-enyl 2-[1-(4-butoxy-3-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-(4-butoxy-3-methoxyphenyl)-7-chloro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4708586
• Molecular Formula: C30H27ClN2O7S
• Molecular Weight: 595.07 g/mol
• Exact Mass: 594.12
• IUPAC Name: prop-2-enyl 2-[1-(4-butoxy-3-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)c3C2c2ccc(OCCCC)c(OC)c2)nc1C
• InChI: InChI=1S/C30H27ClN2O7S/c1-5-7-13-38-21-10-8-17(14-22(21)37-4)24-23-25(34)19-15-18(31)9-11-20(19)40-26(23)28(35)33(24)30-32-16(3)27(41-30)29(36)39-12-6-2/h6,8-11,14-15,24H,2,5,7,12-13H2,1,3-4H3
• InChIKey: JKHQSHDRPYZAIJ-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 108.17 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.07
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[1-(4-butoxy-3-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-(4-butoxy-3-methoxyphenyl)-7-chloro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4708586) is prop-2-enyl 2-[1-(4-butoxy-3-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-(4-butoxy-3-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-(4-butoxy-3-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)c3C2c2ccc(OCCCC)c(OC)c2)nc1C.

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

The InChIKey is JKHQSHDRPYZAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN2O7S/c1-5-7-13-38-21-10-8-17(14-22(21)37-4)24-23-25(34)19-15-18(31)9-11-20(19)40-26(23)28(35)33(24)30-32-16(3)27(41-30)29(36)39-12-6-2/h6,8-11,14-15,24H,2,5,7,12-13H2,1,3-4H3.

What are the key properties of prop-2-enyl 2-[1-(4-butoxy-3-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-(4-butoxy-3-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 595.07 g/mol, XLogP of 6.49, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[1-(4-butoxy-3-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 4708586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).