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

C27H18FN3O4S2 — CID 126336197

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

N-(1,3-benzodioxol-5-yl)-2-[3-[(E)-[3-(3-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide (PubChem CID 126336197) has the molecular formula C27H18FN3O4S2 and a molecular weight of 531.59 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[3-[(E)-[3-(3-fluorophenyl)-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-[(E)-[3-(3-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
• PubChem CID: 126336197
• Molecular Formula: C27H18FN3O4S2
• Molecular Weight: 531.59 g/mol
• Exact Mass: 531.07
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[3-[(E)-[3-(3-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
• SMILES: O=C(Cn1cc(/C=C2/SC(=S)N(c3cccc(F)c3)C2=O)c2ccccc21)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H18FN3O4S2/c28-17-4-3-5-19(11-17)31-26(33)24(37-27(31)36)10-16-13-30(21-7-2-1-6-20(16)21)14-25(32)29-18-8-9-22-23(12-18)35-15-34-22/h1-13H,14-15H2,(H,29,32)/b24-10+
• InChIKey: KAYKVGHZXHJOHH-YSURURNPSA-N
• XLogP: 5.55
• 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	531.59
LogP ≤ 5	5.55
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-[(E)-[3-(3-fluorophenyl)-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-[(E)-[3-(3-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide (CID 126336197) is N-(1,3-benzodioxol-5-yl)-2-[3-[(E)-[3-(3-fluorophenyl)-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-[(E)-[3-(3-fluorophenyl)-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-[(E)-[3-(3-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide is O=C(Cn1cc(/C=C2/SC(=S)N(c3cccc(F)c3)C2=O)c2ccccc21)Nc1ccc2c(c1)OCO2.

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

The InChIKey is KAYKVGHZXHJOHH-YSURURNPSA-N. The full InChI is InChI=1S/C27H18FN3O4S2/c28-17-4-3-5-19(11-17)31-26(33)24(37-27(31)36)10-16-13-30(21-7-2-1-6-20(16)21)14-25(32)29-18-8-9-22-23(12-18)35-15-34-22/h1-13H,14-15H2,(H,29,32)/b24-10+.

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

N-(1,3-benzodioxol-5-yl)-2-[3-[(E)-[3-(3-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide has a molecular weight of 531.59 g/mol, XLogP of 5.55, 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-[(E)-[3-(3-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide is sourced from PubChem (CID 126336197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).