6-(1,3-benzodioxol-5-ylmethylamino)-5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile

C33H30N6O5S2 — CID 18831638

About 6-(1,3-benzodioxol-5-ylmethylamino)-5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile

6-(1,3-benzodioxol-5-ylmethylamino)-5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile (PubChem CID 18831638) has the molecular formula C33H30N6O5S2 and a molecular weight of 654.77 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-ylmethylamino)-5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(1,3-benzodioxol-5-ylmethylamino)-5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
• PubChem CID: 18831638
• Molecular Formula: C33H30N6O5S2
• Molecular Weight: 654.77 g/mol
• Exact Mass: 654.17
• IUPAC Name: 6-(1,3-benzodioxol-5-ylmethylamino)-5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
• SMILES: CCCn1c(NCc2ccc3c(c2)OCO3)c(/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C33H30N6O5S2/c1-5-13-37-29(35-17-21-11-12-25-26(14-21)44-18-43-25)23(19(2)24(16-34)30(37)40)15-27-31(41)38(33(45)46-27)28-20(3)36(4)39(32(28)42)22-9-7-6-8-10-22/h6-12,14-15,35H,5,13,17-18H2,1-4H3/b27-15+
• InChIKey: VYKRDSNXFYSEGU-JFLMPSFJSA-N
• XLogP: 4.98
• TPSA: 123.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.77
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 6-(1,3-benzodioxol-5-ylmethylamino)-5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile?

The IUPAC name of 6-(1,3-benzodioxol-5-ylmethylamino)-5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile (CID 18831638) is 6-(1,3-benzodioxol-5-ylmethylamino)-5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile.

What is the SMILES notation for 6-(1,3-benzodioxol-5-ylmethylamino)-5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile?

The canonical SMILES for 6-(1,3-benzodioxol-5-ylmethylamino)-5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile is CCCn1c(NCc2ccc3c(c2)OCO3)c(/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c(C)c(C#N)c1=O.

What is the InChIKey of 6-(1,3-benzodioxol-5-ylmethylamino)-5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile?

The InChIKey is VYKRDSNXFYSEGU-JFLMPSFJSA-N. The full InChI is InChI=1S/C33H30N6O5S2/c1-5-13-37-29(35-17-21-11-12-25-26(14-21)44-18-43-25)23(19(2)24(16-34)30(37)40)15-27-31(41)38(33(45)46-27)28-20(3)36(4)39(32(28)42)22-9-7-6-8-10-22/h6-12,14-15,35H,5,13,17-18H2,1-4H3/b27-15+.

What are the key properties of 6-(1,3-benzodioxol-5-ylmethylamino)-5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile?

6-(1,3-benzodioxol-5-ylmethylamino)-5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile has a molecular weight of 654.77 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,3-benzodioxol-5-ylmethylamino)-5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 18831638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).