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

C27H20FN3O3S2 — CID 3704438

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

N-(4-fluorophenyl)-2-[2-oxo-3-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide (PubChem CID 3704438) has the molecular formula C27H20FN3O3S2 and a molecular weight of 517.61 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[2-oxo-3-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-2-[2-oxo-3-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide
• PubChem CID: 3704438
• Molecular Formula: C27H20FN3O3S2
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.09
• IUPAC Name: N-(4-fluorophenyl)-2-[2-oxo-3-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide
• SMILES: CC(c1ccccc1)N1C(=O)C(=C2C(=O)N(CC(=O)Nc3ccc(F)cc3)c3ccccc32)SC1=S
• InChI: InChI=1S/C27H20FN3O3S2/c1-16(17-7-3-2-4-8-17)31-26(34)24(36-27(31)35)23-20-9-5-6-10-21(20)30(25(23)33)15-22(32)29-19-13-11-18(28)12-14-19/h2-14,16H,15H2,1H3,(H,29,32)
• InChIKey: QWIPKPFWWJFNEK-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(4-fluorophenyl)-2-[2-oxo-3-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide?

The IUPAC name of N-(4-fluorophenyl)-2-[2-oxo-3-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide (CID 3704438) is N-(4-fluorophenyl)-2-[2-oxo-3-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide.

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

The canonical SMILES for N-(4-fluorophenyl)-2-[2-oxo-3-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide is CC(c1ccccc1)N1C(=O)C(=C2C(=O)N(CC(=O)Nc3ccc(F)cc3)c3ccccc32)SC1=S.

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

The InChIKey is QWIPKPFWWJFNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN3O3S2/c1-16(17-7-3-2-4-8-17)31-26(34)24(36-27(31)35)23-20-9-5-6-10-21(20)30(25(23)33)15-22(32)29-19-13-11-18(28)12-14-19/h2-14,16H,15H2,1H3,(H,29,32).

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

N-(4-fluorophenyl)-2-[2-oxo-3-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide has a molecular weight of 517.61 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-2-[2-oxo-3-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide is sourced from PubChem (CID 3704438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).