(2S)-2-[(5E)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid

C18H11Cl2NO6S2 — CID 41260104

IUPAC(2S)-2-[(5E)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
SMILESO=C(O)C[C@@H](C(=O)O)N1C(=O)/C(=C\c2ccc(-c3c(Cl)cccc3Cl)o2)SC1=S
InChIInChI=1S/C18H11Cl2NO6S2/c19-9-2-1-3-10(20)15(9)12-5-4-8(27-12)6-13-16(24)21(18(28)29-13)11(17(25)26)7-14(22)23/h1-6,11H,7H2,(H,22,23)(H,25,26)/b13-6+/t11-/m0/s1
InChIKeyMVRUWJIMYXOZGV-HOVAHTAHSA-N
MW472.33 g/mol
LogP4.38
Rot. Bonds6

About (2S)-2-[(5E)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid

(2S)-2-[(5E)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid (PubChem CID 41260104) has the molecular formula C18H11Cl2NO6S2 and a molecular weight of 472.33 g/mol. Its IUPAC name is (2S)-2-[(5E)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(5E)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
PubChem CID41260104
Molecular FormulaC18H11Cl2NO6S2
Molecular Weight472.33 g/mol
Exact Mass470.94
IUPAC Name(2S)-2-[(5E)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
SMILESO=C(O)C[C@@H](C(=O)O)N1C(=O)/C(=C\c2ccc(-c3c(Cl)cccc3Cl)o2)SC1=S
InChIInChI=1S/C18H11Cl2NO6S2/c19-9-2-1-3-10(20)15(9)12-5-4-8(27-12)6-13-16(24)21(18(28)29-13)11(17(25)26)7-14(22)23/h1-6,11H,7H2,(H,22,23)(H,25,26)/b13-6+/t11-/m0/s1
InChIKeyMVRUWJIMYXOZGV-HOVAHTAHSA-N
XLogP4.38
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.33
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(2R)-2-[(5E)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 41260106
(2R)-2-[(5E)-5-[[5-(3,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 41260115
2-[5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
CID 5171299
3-[5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 3444503
2-[5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid
CID 4514658
2-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 6196625
(2S)-2-[(5Z)-4-oxo-5-[[5-(4-sulfamoylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 92948000
2-[5-[(2-chloro-6-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 4762368
(2R)-2-[(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 40831766
2-[(5E)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 18775513
(2S)-2-[(5E)-5-[[5-(3,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 40831780
(2S)-2-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid
CID 40832151

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5E)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid?
The IUPAC name of (2S)-2-[(5E)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid (CID 41260104) is (2S)-2-[(5E)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid.
What is the SMILES notation for (2S)-2-[(5E)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid?
The canonical SMILES for (2S)-2-[(5E)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid is O=C(O)C[C@@H](C(=O)O)N1C(=O)/C(=C\c2ccc(-c3c(Cl)cccc3Cl)o2)SC1=S.
What is the InChIKey of (2S)-2-[(5E)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid?
The InChIKey is MVRUWJIMYXOZGV-HOVAHTAHSA-N. The full InChI is InChI=1S/C18H11Cl2NO6S2/c19-9-2-1-3-10(20)15(9)12-5-4-8(27-12)6-13-16(24)21(18(28)29-13)11(17(25)26)7-14(22)23/h1-6,11H,7H2,(H,22,23)(H,25,26)/b13-6+/t11-/m0/s1.
What are the key properties of (2S)-2-[(5E)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid?
(2S)-2-[(5E)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid has a molecular weight of 472.33 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5E)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid is sourced from PubChem (CID 41260104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).