2-[(5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C17H12ClNO4S2 — CID 1205383

IUPAC2-[(5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCc1ccc(Cl)cc1-c1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)o1
InChIInChI=1S/C17H12ClNO4S2/c1-9-2-3-10(18)6-12(9)13-5-4-11(23-13)7-14-16(22)19(8-15(20)21)17(24)25-14/h2-7H,8H2,1H3,(H,20,21)/b14-7+
InChIKeyQZVYVVSSIRSNHN-VGOFMYFVSA-N
MW393.87 g/mol
LogP4.19
Rot. Bonds4

About 2-[(5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 1205383) has the molecular formula C17H12ClNO4S2 and a molecular weight of 393.87 g/mol. Its IUPAC name is 2-[(5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID1205383
Molecular FormulaC17H12ClNO4S2
Molecular Weight393.87 g/mol
Exact Mass392.99
IUPAC Name2-[(5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCc1ccc(Cl)cc1-c1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)o1
InChIInChI=1S/C17H12ClNO4S2/c1-9-2-3-10(18)6-12(9)13-5-4-11(23-13)7-14-16(22)19(8-15(20)21)17(24)25-14/h2-7H,8H2,1H3,(H,20,21)/b14-7+
InChIKeyQZVYVVSSIRSNHN-VGOFMYFVSA-N
XLogP4.19
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 54.19
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

2-[(5Z)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1205384
2-[(5Z)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 6313004
2-[(5Z)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 7024674
4-[(5Z)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 1351934
2-[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N,N-diethylacetamide
CID 1205977
ethyl 2-[5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 74373688
2-[5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 3099532
5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1272506
(5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126134507
2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1365449
3-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
CID 2293472
2-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-(2,4,5-trichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetate
CID 2190405

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 1205383) is 2-[(5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is Cc1ccc(Cl)cc1-c1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)o1.
What is the InChIKey of 2-[(5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is QZVYVVSSIRSNHN-VGOFMYFVSA-N. The full InChI is InChI=1S/C17H12ClNO4S2/c1-9-2-3-10(18)6-12(9)13-5-4-11(23-13)7-14-16(22)19(8-15(20)21)17(24)25-14/h2-7H,8H2,1H3,(H,20,21)/b14-7+.
What are the key properties of 2-[(5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 393.87 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 1205383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).