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

C28H19BrClN3O4S2 — CID 126364661

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

N-(1,3-benzodioxol-5-yl)-2-[3-[(Z)-[3-(4-bromo-3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetamide (PubChem CID 126364661) has the molecular formula C28H19BrClN3O4S2 and a molecular weight of 640.97 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[3-[(Z)-[3-(4-bromo-3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[3-[(Z)-[3-(4-bromo-3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetamide
• PubChem CID: 126364661
• Molecular Formula: C28H19BrClN3O4S2
• Molecular Weight: 640.97 g/mol
• Exact Mass: 638.97
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[3-[(Z)-[3-(4-bromo-3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetamide
• SMILES: Cc1c(/C=C2\SC(=S)N(c3ccc(Br)c(Cl)c3)C2=O)c2ccccc2n1CC(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H19BrClN3O4S2/c1-15-19(12-25-27(35)33(28(38)39-25)17-7-8-20(29)21(30)11-17)18-4-2-3-5-22(18)32(15)13-26(34)31-16-6-9-23-24(10-16)37-14-36-23/h2-12H,13-14H2,1H3,(H,31,34)/b25-12-
• InChIKey: OZXMMQGPHWDXNY-ROTLSHHCSA-N
• XLogP: 7.14
• TPSA: 72.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.97
LogP ≤ 5	7.14
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-bromo-3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[3-[(Z)-[3-(4-bromo-3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetamide (CID 126364661) is N-(1,3-benzodioxol-5-yl)-2-[3-[(Z)-[3-(4-bromo-3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[3-[(Z)-[3-(4-bromo-3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetamide is Cc1c(/C=C2\SC(=S)N(c3ccc(Br)c(Cl)c3)C2=O)c2ccccc2n1CC(=O)Nc1ccc2c(c1)OCO2.

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

The InChIKey is OZXMMQGPHWDXNY-ROTLSHHCSA-N. The full InChI is InChI=1S/C28H19BrClN3O4S2/c1-15-19(12-25-27(35)33(28(38)39-25)17-7-8-20(29)21(30)11-17)18-4-2-3-5-22(18)32(15)13-26(34)31-16-6-9-23-24(10-16)37-14-36-23/h2-12H,13-14H2,1H3,(H,31,34)/b25-12-.

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

N-(1,3-benzodioxol-5-yl)-2-[3-[(Z)-[3-(4-bromo-3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetamide has a molecular weight of 640.97 g/mol, XLogP of 7.14, 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-bromo-3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetamide is sourced from PubChem (CID 126364661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).