2-[5-[(2-chloro-6-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid

C14H9ClFNO5S2 — CID 4762368

IUPAC2-[5-[(2-chloro-6-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
SMILESO=C(O)CC(C(=O)O)N1C(=O)C(=Cc2c(F)cccc2Cl)SC1=S
InChIInChI=1S/C14H9ClFNO5S2/c15-7-2-1-3-8(16)6(7)4-10-12(20)17(14(23)24-10)9(13(21)22)5-11(18)19/h1-4,9H,5H2,(H,18,19)(H,21,22)
InChIKeyVMJSDWNYENWXNE-UHFFFAOYSA-N
MW389.81 g/mol
LogP2.61
Rot. Bonds5

About 2-[5-[(2-chloro-6-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid

2-[5-[(2-chloro-6-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid (PubChem CID 4762368) has the molecular formula C14H9ClFNO5S2 and a molecular weight of 389.81 g/mol. Its IUPAC name is 2-[5-[(2-chloro-6-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid.

Molecular Properties

Compound Name2-[5-[(2-chloro-6-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
PubChem CID4762368
Molecular FormulaC14H9ClFNO5S2
Molecular Weight389.81 g/mol
Exact Mass388.96
IUPAC Name2-[5-[(2-chloro-6-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
SMILESO=C(O)CC(C(=O)O)N1C(=O)C(=Cc2c(F)cccc2Cl)SC1=S
InChIInChI=1S/C14H9ClFNO5S2/c15-7-2-1-3-8(16)6(7)4-10-12(20)17(14(23)24-10)9(13(21)22)5-11(18)19/h1-4,9H,5H2,(H,18,19)(H,21,22)
InChIKeyVMJSDWNYENWXNE-UHFFFAOYSA-N
XLogP2.61
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.81
LogP ≤ 52.61
H-Bond Donors ≤ 52
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-[5-[(2-chloro-6-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 4762367
(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
(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)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanedioic acid
CID 2027436
(2S)-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanedioic acid
CID 2027430
(2R,3R)-2-[(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoate
CID 7657021
(2S)-2-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 7657196
2-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 45136493
4-amino-2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid
CID 18841551
(2S)-2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 7562703
2-[5-[(8-chloroquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 71947122
(2R)-2-[(5Z)-5-[(8-chloroquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 94545293

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-chloro-6-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid?
The IUPAC name of 2-[5-[(2-chloro-6-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid (CID 4762368) is 2-[5-[(2-chloro-6-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid.
What is the SMILES notation for 2-[5-[(2-chloro-6-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid?
The canonical SMILES for 2-[5-[(2-chloro-6-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid is O=C(O)CC(C(=O)O)N1C(=O)C(=Cc2c(F)cccc2Cl)SC1=S.
What is the InChIKey of 2-[5-[(2-chloro-6-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid?
The InChIKey is VMJSDWNYENWXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFNO5S2/c15-7-2-1-3-8(16)6(7)4-10-12(20)17(14(23)24-10)9(13(21)22)5-11(18)19/h1-4,9H,5H2,(H,18,19)(H,21,22).
What are the key properties of 2-[5-[(2-chloro-6-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid?
2-[5-[(2-chloro-6-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid has a molecular weight of 389.81 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-chloro-6-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid is sourced from PubChem (CID 4762368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).