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

C27H18BrN3O4S2 — CID 126338557

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

N-(1,3-benzodioxol-5-yl)-2-[3-[(Z)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide (PubChem CID 126338557) has the molecular formula C27H18BrN3O4S2 and a molecular weight of 592.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[3-[(Z)-[3-(4-bromophenyl)-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-[3-[(Z)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
• PubChem CID: 126338557
• Molecular Formula: C27H18BrN3O4S2
• Molecular Weight: 592.50 g/mol
• Exact Mass: 590.99
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[3-[(Z)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
• SMILES: O=C(Cn1cc(/C=C2\SC(=S)N(c3ccc(Br)cc3)C2=O)c2ccccc21)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H18BrN3O4S2/c28-17-5-8-19(9-6-17)31-26(33)24(37-27(31)36)11-16-13-30(21-4-2-1-3-20(16)21)14-25(32)29-18-7-10-22-23(12-18)35-15-34-22/h1-13H,14-15H2,(H,29,32)/b24-11-
• InChIKey: RJDVEZRGLYTTCC-MYKKPKGFSA-N
• XLogP: 6.18
• TPSA: 72.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.50
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[3-[(Z)-[3-(4-bromophenyl)-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-[3-[(Z)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide (CID 126338557) is N-(1,3-benzodioxol-5-yl)-2-[3-[(Z)-[3-(4-bromophenyl)-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-[3-[(Z)-[3-(4-bromophenyl)-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-[3-[(Z)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide is O=C(Cn1cc(/C=C2\SC(=S)N(c3ccc(Br)cc3)C2=O)c2ccccc21)Nc1ccc2c(c1)OCO2.

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

The InChIKey is RJDVEZRGLYTTCC-MYKKPKGFSA-N. The full InChI is InChI=1S/C27H18BrN3O4S2/c28-17-5-8-19(9-6-17)31-26(33)24(37-27(31)36)11-16-13-30(21-4-2-1-3-20(16)21)14-25(32)29-18-7-10-22-23(12-18)35-15-34-22/h1-13H,14-15H2,(H,29,32)/b24-11-.

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

N-(1,3-benzodioxol-5-yl)-2-[3-[(Z)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide has a molecular weight of 592.50 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-2-[3-[(Z)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide is sourced from PubChem (CID 126338557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).