N-(1,3-benzodioxol-5-yl)-2-[2-methyl-3-[(Z)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide

C29H23N3O4S3 — CID 126358685

About N-(1,3-benzodioxol-5-yl)-2-[2-methyl-3-[(Z)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[2-methyl-3-[(Z)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide (PubChem CID 126358685) has the molecular formula C29H23N3O4S3 and a molecular weight of 573.72 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[2-methyl-3-[(Z)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[2-methyl-3-[(Z)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
• PubChem CID: 126358685
• Molecular Formula: C29H23N3O4S3
• Molecular Weight: 573.72 g/mol
• Exact Mass: 573.09
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[2-methyl-3-[(Z)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
• SMILES: CSc1cccc(N2C(=O)/C(=C/c3c(C)n(CC(=O)Nc4ccc5c(c4)OCO5)c4ccccc34)SC2=S)c1
• InChI: InChI=1S/C29H23N3O4S3/c1-17-22(14-26-28(34)32(29(37)39-26)19-6-5-7-20(13-19)38-2)21-8-3-4-9-23(21)31(17)15-27(33)30-18-10-11-24-25(12-18)36-16-35-24/h3-14H,15-16H2,1-2H3,(H,30,33)/b26-14-
• InChIKey: YGDNSCQOCHQCJK-WGARJPEWSA-N
• XLogP: 6.44
• TPSA: 72.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.72
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 N-(1,3-benzodioxol-5-yl)-2-[2-methyl-3-[(Z)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[2-methyl-3-[(Z)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide (CID 126358685) is N-(1,3-benzodioxol-5-yl)-2-[2-methyl-3-[(Z)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[2-methyl-3-[(Z)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[2-methyl-3-[(Z)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide is CSc1cccc(N2C(=O)/C(=C/c3c(C)n(CC(=O)Nc4ccc5c(c4)OCO5)c4ccccc34)SC2=S)c1.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[2-methyl-3-[(Z)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?

The InChIKey is YGDNSCQOCHQCJK-WGARJPEWSA-N. The full InChI is InChI=1S/C29H23N3O4S3/c1-17-22(14-26-28(34)32(29(37)39-26)19-6-5-7-20(13-19)38-2)21-8-3-4-9-23(21)31(17)15-27(33)30-18-10-11-24-25(12-18)36-16-35-24/h3-14H,15-16H2,1-2H3,(H,30,33)/b26-14-.

What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[2-methyl-3-[(Z)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?

N-(1,3-benzodioxol-5-yl)-2-[2-methyl-3-[(Z)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide has a molecular weight of 573.72 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-2-[2-methyl-3-[(Z)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide is sourced from PubChem (CID 126358685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).