N-(2-chlorophenyl)-2-[(3Z)-3-[3-[(2R)-2-ethylhexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide

C27H28ClN3O3S2 — CID 98146582

About N-(2-chlorophenyl)-2-[(3Z)-3-[3-[(2R)-2-ethylhexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide

N-(2-chlorophenyl)-2-[(3Z)-3-[3-[(2R)-2-ethylhexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide (PubChem CID 98146582) has the molecular formula C27H28ClN3O3S2 and a molecular weight of 542.13 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[(3Z)-3-[3-[(2R)-2-ethylhexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-2-[(3Z)-3-[3-[(2R)-2-ethylhexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide
• PubChem CID: 98146582
• Molecular Formula: C27H28ClN3O3S2
• Molecular Weight: 542.13 g/mol
• Exact Mass: 541.13
• IUPAC Name: N-(2-chlorophenyl)-2-[(3Z)-3-[3-[(2R)-2-ethylhexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide
• SMILES: CCCCC(CC)CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3Cl)c3ccccc32)SC1=S
• InChI: InChI=1S/C27H28ClN3O3S2/c1-3-5-10-17(4-2)15-31-26(34)24(36-27(31)35)23-18-11-6-9-14-21(18)30(25(23)33)16-22(32)29-20-13-8-7-12-19(20)28/h6-9,11-14,17H,3-5,10,15-16H2,1-2H3,(H,29,32)/b24-23-
• InChIKey: LDFILEDHNXYXBC-VHXPQNKSSA-N
• XLogP: 6.11
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.13
LogP ≤ 5	6.11
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-(2-chlorophenyl)-2-[(3Z)-3-[3-[(2R)-2-ethylhexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide?

The IUPAC name of N-(2-chlorophenyl)-2-[(3Z)-3-[3-[(2R)-2-ethylhexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide (CID 98146582) is N-(2-chlorophenyl)-2-[(3Z)-3-[3-[(2R)-2-ethylhexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide.

What is the SMILES notation for N-(2-chlorophenyl)-2-[(3Z)-3-[3-[(2R)-2-ethylhexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide?

The canonical SMILES for N-(2-chlorophenyl)-2-[(3Z)-3-[3-[(2R)-2-ethylhexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide is CCCCC(CC)CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3Cl)c3ccccc32)SC1=S.

What is the InChIKey of N-(2-chlorophenyl)-2-[(3Z)-3-[3-[(2R)-2-ethylhexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide?

The InChIKey is LDFILEDHNXYXBC-VHXPQNKSSA-N. The full InChI is InChI=1S/C27H28ClN3O3S2/c1-3-5-10-17(4-2)15-31-26(34)24(36-27(31)35)23-18-11-6-9-14-21(18)30(25(23)33)16-22(32)29-20-13-8-7-12-19(20)28/h6-9,11-14,17H,3-5,10,15-16H2,1-2H3,(H,29,32)/b24-23-.

What are the key properties of N-(2-chlorophenyl)-2-[(3Z)-3-[3-[(2R)-2-ethylhexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide?

N-(2-chlorophenyl)-2-[(3Z)-3-[3-[(2R)-2-ethylhexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide has a molecular weight of 542.13 g/mol, XLogP of 6.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chlorophenyl)-2-[(3Z)-3-[3-[(2R)-2-ethylhexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide is sourced from PubChem (CID 98146582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).