methyl 2-[(5Z)-5-(1-heptyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate

C27H28N2O4S2 — CID 19197813

About methyl 2-[(5Z)-5-(1-heptyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate

methyl 2-[(5Z)-5-(1-heptyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate (PubChem CID 19197813) has the molecular formula C27H28N2O4S2 and a molecular weight of 508.67 g/mol. Its IUPAC name is methyl 2-[(5Z)-5-(1-heptyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate.

Molecular Properties

• Compound Name: methyl 2-[(5Z)-5-(1-heptyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
• PubChem CID: 19197813
• Molecular Formula: C27H28N2O4S2
• Molecular Weight: 508.67 g/mol
• Exact Mass: 508.15
• IUPAC Name: methyl 2-[(5Z)-5-(1-heptyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
• SMILES: CCCCCCCN1C(=O)/C(=C2\SC(=S)N(C(C(=O)OC)c3ccccc3)C2=O)c2ccccc21
• InChI: InChI=1S/C27H28N2O4S2/c1-3-4-5-6-12-17-28-20-16-11-10-15-19(20)21(24(28)30)23-25(31)29(27(34)35-23)22(26(32)33-2)18-13-8-7-9-14-18/h7-11,13-16,22H,3-6,12,17H2,1-2H3/b23-21-
• InChIKey: ZNUVATRQHIQRIY-LNVKXUELSA-N
• XLogP: 5.49
• TPSA: 66.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.67
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 methyl 2-[(5Z)-5-(1-heptyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?

The IUPAC name of methyl 2-[(5Z)-5-(1-heptyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate (CID 19197813) is methyl 2-[(5Z)-5-(1-heptyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate.

What is the SMILES notation for methyl 2-[(5Z)-5-(1-heptyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?

The canonical SMILES for methyl 2-[(5Z)-5-(1-heptyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate is CCCCCCCN1C(=O)/C(=C2\SC(=S)N(C(C(=O)OC)c3ccccc3)C2=O)c2ccccc21.

What is the InChIKey of methyl 2-[(5Z)-5-(1-heptyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?

The InChIKey is ZNUVATRQHIQRIY-LNVKXUELSA-N. The full InChI is InChI=1S/C27H28N2O4S2/c1-3-4-5-6-12-17-28-20-16-11-10-15-19(20)21(24(28)30)23-25(31)29(27(34)35-23)22(26(32)33-2)18-13-8-7-9-14-18/h7-11,13-16,22H,3-6,12,17H2,1-2H3/b23-21-.

What are the key properties of methyl 2-[(5Z)-5-(1-heptyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?

methyl 2-[(5Z)-5-(1-heptyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate has a molecular weight of 508.67 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(5Z)-5-(1-heptyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate is sourced from PubChem (CID 19197813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).