2-methylpropyl 4-[(5E)-5-[3-[4-(2-methylpropoxycarbonyl)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate

C28H26N2O6S4 — CID 6207380

IUPAC2-methylpropyl 4-[(5E)-5-[3-[4-(2-methylpropoxycarbonyl)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
SMILESCC(C)COC(=O)c1ccc(N2C(=O)/C(=C3\SC(=S)N(c4ccc(C(=O)OCC(C)C)cc4)C3=O)SC2=S)cc1
InChIInChI=1S/C28H26N2O6S4/c1-15(2)13-35-25(33)17-5-9-19(10-6-17)29-23(31)21(39-27(29)37)22-24(32)30(28(38)40-22)20-11-7-18(8-12-20)26(34)36-14-16(3)4/h5-12,15-16H,13-14H2,1-4H3/b22-21+
InChIKeyRHZZUFMUHZLBKH-QURGRASLSA-N
MW614.79 g/mol
LogP5.95
Rot. Bonds8

About 2-methylpropyl 4-[(5E)-5-[3-[4-(2-methylpropoxycarbonyl)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate

2-methylpropyl 4-[(5E)-5-[3-[4-(2-methylpropoxycarbonyl)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate (PubChem CID 6207380) has the molecular formula C28H26N2O6S4 and a molecular weight of 614.79 g/mol. Its IUPAC name is 2-methylpropyl 4-[(5E)-5-[3-[4-(2-methylpropoxycarbonyl)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[(5E)-5-[3-[4-(2-methylpropoxycarbonyl)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
PubChem CID6207380
Molecular FormulaC28H26N2O6S4
Molecular Weight614.79 g/mol
Exact Mass614.07
IUPAC Name2-methylpropyl 4-[(5E)-5-[3-[4-(2-methylpropoxycarbonyl)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
SMILESCC(C)COC(=O)c1ccc(N2C(=O)/C(=C3\SC(=S)N(c4ccc(C(=O)OCC(C)C)cc4)C3=O)SC2=S)cc1
InChIInChI=1S/C28H26N2O6S4/c1-15(2)13-35-25(33)17-5-9-19(10-6-17)29-23(31)21(39-27(29)37)22-24(32)30(28(38)40-22)20-11-7-18(8-12-20)26(34)36-14-16(3)4/h5-12,15-16H,13-14H2,1-4H3/b22-21+
InChIKeyRHZZUFMUHZLBKH-QURGRASLSA-N
XLogP5.95
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.79
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

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CID 50888168
2-methylpropyl 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 827675
N-butan-2-yl-2-[4-[(5E)-5-[3-[4-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide
CID 6207410
N-butan-2-yl-2-[4-[5-[3-[4-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide
CID 4763027
(5E)-3-(4-ethoxyphenyl)-5-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6388432
2-methylpropyl 4-aminobenzoate
CID 23616374
ethyl 4-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 19174518
2-methylpropyl 4-(113C)methylidyneazaniumylbenzoate
CID 101210960
ethyl 4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 122713903
ethyl 4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 122713911
2-methylpropyl 3-[(5Z)-5-[3-[3-(2-methylpropoxy)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[(5E)-5-[3-[4-(2-methylpropoxycarbonyl)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
The IUPAC name of 2-methylpropyl 4-[(5E)-5-[3-[4-(2-methylpropoxycarbonyl)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate (CID 6207380) is 2-methylpropyl 4-[(5E)-5-[3-[4-(2-methylpropoxycarbonyl)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[(5E)-5-[3-[4-(2-methylpropoxycarbonyl)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
The canonical SMILES for 2-methylpropyl 4-[(5E)-5-[3-[4-(2-methylpropoxycarbonyl)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate is CC(C)COC(=O)c1ccc(N2C(=O)/C(=C3\SC(=S)N(c4ccc(C(=O)OCC(C)C)cc4)C3=O)SC2=S)cc1.
What is the InChIKey of 2-methylpropyl 4-[(5E)-5-[3-[4-(2-methylpropoxycarbonyl)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
The InChIKey is RHZZUFMUHZLBKH-QURGRASLSA-N. The full InChI is InChI=1S/C28H26N2O6S4/c1-15(2)13-35-25(33)17-5-9-19(10-6-17)29-23(31)21(39-27(29)37)22-24(32)30(28(38)40-22)20-11-7-18(8-12-20)26(34)36-14-16(3)4/h5-12,15-16H,13-14H2,1-4H3/b22-21+.
What are the key properties of 2-methylpropyl 4-[(5E)-5-[3-[4-(2-methylpropoxycarbonyl)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
2-methylpropyl 4-[(5E)-5-[3-[4-(2-methylpropoxycarbonyl)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate has a molecular weight of 614.79 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[(5E)-5-[3-[4-(2-methylpropoxycarbonyl)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate is sourced from PubChem (CID 6207380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).