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

C31H29BrN2O7S — CID 4707732

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

prop-2-enyl 2-[7-bromo-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4707732) has the molecular formula C31H29BrN2O7S and a molecular weight of 653.55 g/mol. Its IUPAC name is prop-2-enyl 2-[7-bromo-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-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-bromo-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4707732
• Molecular Formula: C31H29BrN2O7S
• Molecular Weight: 653.55 g/mol
• Exact Mass: 652.09
• IUPAC Name: prop-2-enyl 2-[7-bromo-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-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(Br)cc4c(=O)c3C2c2ccc(OCCC(C)C)c(OC)c2)nc1C
• InChI: InChI=1S/C31H29BrN2O7S/c1-6-12-40-30(37)28-17(4)33-31(42-28)34-25(18-7-9-22(23(14-18)38-5)39-13-11-16(2)3)24-26(35)20-15-19(32)8-10-21(20)41-27(24)29(34)36/h6-10,14-16,25H,1,11-13H2,2-5H3
• InChIKey: MKLAXJAYKTUZBO-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 108.17 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.55
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	0
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-[7-bromo-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-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-bromo-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4707732) is prop-2-enyl 2-[7-bromo-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-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-bromo-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-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-bromo-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-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(Br)cc4c(=O)c3C2c2ccc(OCCC(C)C)c(OC)c2)nc1C.

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

The InChIKey is MKLAXJAYKTUZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29BrN2O7S/c1-6-12-40-30(37)28-17(4)33-31(42-28)34-25(18-7-9-22(23(14-18)38-5)39-13-11-16(2)3)24-26(35)20-15-19(32)8-10-21(20)41-27(24)29(34)36/h6-10,14-16,25H,1,11-13H2,2-5H3.

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

prop-2-enyl 2-[7-bromo-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 653.55 g/mol, XLogP of 6.85, 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-[7-bromo-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4707732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).