1-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-5-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-methyl-2-oxopyridine-3-carbonitrile

C30H25N3O7S2 — CID 19118406

About 1-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-5-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-methyl-2-oxopyridine-3-carbonitrile

1-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-5-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19118406) has the molecular formula C30H25N3O7S2 and a molecular weight of 603.68 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-5-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-5-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 19118406
• Molecular Formula: C30H25N3O7S2
• Molecular Weight: 603.68 g/mol
• Exact Mass: 603.11
• IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-5-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: COc1ccc(/C=C2\SC(=S)N(CCCC(=O)c3c(C)c(C#N)c(=O)n(Cc4ccc5c(c4)OCO5)c3O)C2=O)cc1
• InChI: InChI=1S/C30H25N3O7S2/c1-17-21(14-31)27(35)33(15-19-7-10-23-24(12-19)40-16-39-23)29(37)26(17)22(34)4-3-11-32-28(36)25(42-30(32)41)13-18-5-8-20(38-2)9-6-18/h5-10,12-13,37H,3-4,11,15-16H2,1-2H3/b25-13-
• InChIKey: JBSJZSQNCOPXQM-MXAYSNPKSA-N
• XLogP: 4.38
• TPSA: 131.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.68
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-5-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-5-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-methyl-2-oxopyridine-3-carbonitrile (CID 19118406) is 1-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-5-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-methyl-2-oxopyridine-3-carbonitrile.

What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-5-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-methyl-2-oxopyridine-3-carbonitrile?

The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-5-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-methyl-2-oxopyridine-3-carbonitrile is COc1ccc(/C=C2\SC(=S)N(CCCC(=O)c3c(C)c(C#N)c(=O)n(Cc4ccc5c(c4)OCO5)c3O)C2=O)cc1.

What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-5-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-methyl-2-oxopyridine-3-carbonitrile?

The InChIKey is JBSJZSQNCOPXQM-MXAYSNPKSA-N. The full InChI is InChI=1S/C30H25N3O7S2/c1-17-21(14-31)27(35)33(15-19-7-10-23-24(12-19)40-16-39-23)29(37)26(17)22(34)4-3-11-32-28(36)25(42-30(32)41)13-18-5-8-20(38-2)9-6-18/h5-10,12-13,37H,3-4,11,15-16H2,1-2H3/b25-13-.

What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-5-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-methyl-2-oxopyridine-3-carbonitrile?

1-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-5-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 603.68 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-5-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19118406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).