4-[5-[(5-chlorofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

C12H10ClNO4S2 — CID 72654924

IUPAC4-[5-[(5-chlorofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)C(=Cc2ccc(Cl)o2)SC1=S
InChIInChI=1S/C12H10ClNO4S2/c13-9-4-3-7(18-9)6-8-11(17)14(12(19)20-8)5-1-2-10(15)16/h3-4,6H,1-2,5H2,(H,15,16)
InChIKeyUCKZNIAOVSQSCU-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.00
Rot. Bonds5

About 4-[5-[(5-chlorofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

4-[5-[(5-chlorofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 72654924) has the molecular formula C12H10ClNO4S2 and a molecular weight of 331.80 g/mol. Its IUPAC name is 4-[5-[(5-chlorofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-[(5-chlorofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
PubChem CID72654924
Molecular FormulaC12H10ClNO4S2
Molecular Weight331.80 g/mol
Exact Mass330.97
IUPAC Name4-[5-[(5-chlorofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)C(=Cc2ccc(Cl)o2)SC1=S
InChIInChI=1S/C12H10ClNO4S2/c13-9-4-3-7(18-9)6-8-11(17)14(12(19)20-8)5-1-2-10(15)16/h3-4,6H,1-2,5H2,(H,15,16)
InChIKeyUCKZNIAOVSQSCU-UHFFFAOYSA-N
XLogP3.00
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 3750126
4-[5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 1398760
4-[(5Z)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 1351934
4-[(5E)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 2035540
4-[5-[[5-(2-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 171131367
6-[5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 3444181
6-[(5Z)-4-oxo-5-[[5-(4-propan-2-ylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 23474793
3-[5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 3444503
3-[(5Z)-5-[[5-(3,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 6196013
4-[5-[[5-(3-hydroxy-4-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654450
3-[(5Z)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1205717
6-[(5Z)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 23474875

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(5-chlorofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The IUPAC name of 4-[5-[(5-chlorofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 72654924) is 4-[5-[(5-chlorofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.
What is the SMILES notation for 4-[5-[(5-chlorofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The canonical SMILES for 4-[5-[(5-chlorofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is O=C(O)CCCN1C(=O)C(=Cc2ccc(Cl)o2)SC1=S.
What is the InChIKey of 4-[5-[(5-chlorofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The InChIKey is UCKZNIAOVSQSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO4S2/c13-9-4-3-7(18-9)6-8-11(17)14(12(19)20-8)5-1-2-10(15)16/h3-4,6H,1-2,5H2,(H,15,16).
What are the key properties of 4-[5-[(5-chlorofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
4-[5-[(5-chlorofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 331.80 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(5-chlorofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 72654924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).