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

C33H25ClN2O7S — CID 4708591

About prop-2-enyl 2-[7-chloro-1-(3-methoxy-4-phenylmethoxyphenyl)-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-(3-methoxy-4-phenylmethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4708591) has the molecular formula C33H25ClN2O7S and a molecular weight of 629.09 g/mol. Its IUPAC name is prop-2-enyl 2-[7-chloro-1-(3-methoxy-4-phenylmethoxyphenyl)-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-(3-methoxy-4-phenylmethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4708591
• Molecular Formula: C33H25ClN2O7S
• Molecular Weight: 629.09 g/mol
• Exact Mass: 628.11
• IUPAC Name: prop-2-enyl 2-[7-chloro-1-(3-methoxy-4-phenylmethoxyphenyl)-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(OCc3ccccc3)c(OC)c2)nc1C
• InChI: InChI=1S/C33H25ClN2O7S/c1-4-14-41-32(39)30-18(2)35-33(44-30)36-27(26-28(37)22-16-21(34)11-13-23(22)43-29(26)31(36)38)20-10-12-24(25(15-20)40-3)42-17-19-8-6-5-7-9-19/h4-13,15-16,27H,1,14,17H2,2-3H3
• InChIKey: LTDZFLOYUGMFPC-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 108.17 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.09
LogP ≤ 5	6.89
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-chloro-1-(3-methoxy-4-phenylmethoxyphenyl)-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-(3-methoxy-4-phenylmethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4708591) is prop-2-enyl 2-[7-chloro-1-(3-methoxy-4-phenylmethoxyphenyl)-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-(3-methoxy-4-phenylmethoxyphenyl)-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-(3-methoxy-4-phenylmethoxyphenyl)-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(OCc3ccccc3)c(OC)c2)nc1C.

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

The InChIKey is LTDZFLOYUGMFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25ClN2O7S/c1-4-14-41-32(39)30-18(2)35-33(44-30)36-27(26-28(37)22-16-21(34)11-13-23(22)43-29(26)31(36)38)20-10-12-24(25(15-20)40-3)42-17-19-8-6-5-7-9-19/h4-13,15-16,27H,1,14,17H2,2-3H3.

What are the key properties of prop-2-enyl 2-[7-chloro-1-(3-methoxy-4-phenylmethoxyphenyl)-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-(3-methoxy-4-phenylmethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 629.09 g/mol, XLogP of 6.89, 9 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-chloro-1-(3-methoxy-4-phenylmethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4708591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).