butyl 2-[(5Z)-5-[[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C28H27N3O7S — CID 126350537

About butyl 2-[(5Z)-5-[[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

butyl 2-[(5Z)-5-[[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126350537) has the molecular formula C28H27N3O7S and a molecular weight of 549.61 g/mol. Its IUPAC name is butyl 2-[(5Z)-5-[[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: butyl 2-[(5Z)-5-[[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 126350537
• Molecular Formula: C28H27N3O7S
• Molecular Weight: 549.61 g/mol
• Exact Mass: 549.16
• IUPAC Name: butyl 2-[(5Z)-5-[[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• SMILES: CCCCOC(=O)CN1C(=O)S/C(=C\c2c(C)n(CC(=O)Nc3ccc4c(c3)OCO4)c3ccccc23)C1=O
• InChI: InChI=1S/C28H27N3O7S/c1-3-4-11-36-26(33)15-31-27(34)24(39-28(31)35)13-20-17(2)30(21-8-6-5-7-19(20)21)14-25(32)29-18-9-10-22-23(12-18)38-16-37-22/h5-10,12-13H,3-4,11,14-16H2,1-2H3,(H,29,32)/b24-13-
• InChIKey: HJMVDZLWDQWKLL-CFRMEGHHSA-N
• XLogP: 4.70
• TPSA: 116.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.61
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(5Z)-5-[[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of butyl 2-[(5Z)-5-[[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 126350537) is butyl 2-[(5Z)-5-[[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

What is the SMILES notation for butyl 2-[(5Z)-5-[[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The canonical SMILES for butyl 2-[(5Z)-5-[[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CCCCOC(=O)CN1C(=O)S/C(=C\c2c(C)n(CC(=O)Nc3ccc4c(c3)OCO4)c3ccccc23)C1=O.

What is the InChIKey of butyl 2-[(5Z)-5-[[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The InChIKey is HJMVDZLWDQWKLL-CFRMEGHHSA-N. The full InChI is InChI=1S/C28H27N3O7S/c1-3-4-11-36-26(33)15-31-27(34)24(39-28(31)35)13-20-17(2)30(21-8-6-5-7-19(20)21)14-25(32)29-18-9-10-22-23(12-18)38-16-37-22/h5-10,12-13H,3-4,11,14-16H2,1-2H3,(H,29,32)/b24-13-.

What are the key properties of butyl 2-[(5Z)-5-[[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

butyl 2-[(5Z)-5-[[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 549.61 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-[(5Z)-5-[[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126350537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).