(2R)-2,6-bis[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

C30H24N4O6S4 — CID 99666790

About (2R)-2,6-bis[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

(2R)-2,6-bis[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 99666790) has the molecular formula C30H24N4O6S4 and a molecular weight of 664.81 g/mol. Its IUPAC name is (2R)-2,6-bis[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: (2R)-2,6-bis[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• PubChem CID: 99666790
• Molecular Formula: C30H24N4O6S4
• Molecular Weight: 664.81 g/mol
• Exact Mass: 664.06
• IUPAC Name: (2R)-2,6-bis[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• SMILES: CN1C(=O)/C(=C2\SC(=S)N(CCCC[C@H](C(=O)O)N3C(=O)/C(=C4/C(=O)N(C)c5ccccc54)SC3=S)C2=O)c2ccccc21
• InChI: InChI=1S/C30H24N4O6S4/c1-31-17-11-5-3-9-15(17)20(24(31)35)22-26(37)33(29(41)43-22)14-8-7-13-19(28(39)40)34-27(38)23(44-30(34)42)21-16-10-4-6-12-18(16)32(2)25(21)36/h3-6,9-12,19H,7-8,13-14H2,1-2H3,(H,39,40)/b22-20-,23-21-/t19-/m1/s1
• InChIKey: LEJRFCJLDRELSS-KPMVCFIMSA-N
• XLogP: 4.11
• TPSA: 118.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.81
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 (2R)-2,6-bis[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The IUPAC name of (2R)-2,6-bis[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 99666790) is (2R)-2,6-bis[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

What is the SMILES notation for (2R)-2,6-bis[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The canonical SMILES for (2R)-2,6-bis[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is CN1C(=O)/C(=C2\SC(=S)N(CCCC[C@H](C(=O)O)N3C(=O)/C(=C4/C(=O)N(C)c5ccccc54)SC3=S)C2=O)c2ccccc21.

What is the InChIKey of (2R)-2,6-bis[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The InChIKey is LEJRFCJLDRELSS-KPMVCFIMSA-N. The full InChI is InChI=1S/C30H24N4O6S4/c1-31-17-11-5-3-9-15(17)20(24(31)35)22-26(37)33(29(41)43-22)14-8-7-13-19(28(39)40)34-27(38)23(44-30(34)42)21-16-10-4-6-12-18(16)32(2)25(21)36/h3-6,9-12,19H,7-8,13-14H2,1-2H3,(H,39,40)/b22-20-,23-21-/t19-/m1/s1.

What are the key properties of (2R)-2,6-bis[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

(2R)-2,6-bis[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 664.81 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2,6-bis[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 99666790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).