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

C14H11ClN2O5S2 — CID 72655048

IUPAC4-[5-[(4-chloro-2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)C(=Cc2ccc(Cl)cc2[N+](=O)[O-])SC1=S
InChIInChI=1S/C14H11ClN2O5S2/c15-9-4-3-8(10(7-9)17(21)22)6-11-13(20)16(14(23)24-11)5-1-2-12(18)19/h3-4,6-7H,1-2,5H2,(H,18,19)
InChIKeyLOYBRBGVOANGAW-UHFFFAOYSA-N
MW386.84 g/mol
LogP3.31
Rot. Bonds6

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

4-[5-[(4-chloro-2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 72655048) has the molecular formula C14H11ClN2O5S2 and a molecular weight of 386.84 g/mol. Its IUPAC name is 4-[5-[(4-chloro-2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-[(4-chloro-2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
PubChem CID72655048
Molecular FormulaC14H11ClN2O5S2
Molecular Weight386.84 g/mol
Exact Mass385.98
IUPAC Name4-[5-[(4-chloro-2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)C(=Cc2ccc(Cl)cc2[N+](=O)[O-])SC1=S
InChIInChI=1S/C14H11ClN2O5S2/c15-9-4-3-8(10(7-9)17(21)22)6-11-13(20)16(14(23)24-11)5-1-2-12(18)19/h3-4,6-7H,1-2,5H2,(H,18,19)
InChIKeyLOYBRBGVOANGAW-UHFFFAOYSA-N
XLogP3.31
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 53.31
H-Bond Donors ≤ 51
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[5-[[4-(dimethylamino)-2-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654908
6-[5-[(2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 3363564
4-[5-[[4-(4-chlorophenoxy)-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654637
4-[5-[[5-(3-carboxypropoxy)-2-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72655521
4-[5-[[4-(3-chlorophenoxy)-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654395
4-[5-[[4-(4-nitrofuran-3-yl)thiophen-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72655040
11-[5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 4514994
6-[4-[(5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid
CID 16630522
4-[5-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654812
4-[5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72655149
10-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
CID 27429283
4-[(5Z)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 1351934

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-chloro-2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The IUPAC name of 4-[5-[(4-chloro-2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 72655048) is 4-[5-[(4-chloro-2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.
What is the SMILES notation for 4-[5-[(4-chloro-2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The canonical SMILES for 4-[5-[(4-chloro-2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is O=C(O)CCCN1C(=O)C(=Cc2ccc(Cl)cc2[N+](=O)[O-])SC1=S.
What is the InChIKey of 4-[5-[(4-chloro-2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The InChIKey is LOYBRBGVOANGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O5S2/c15-9-4-3-8(10(7-9)17(21)22)6-11-13(20)16(14(23)24-11)5-1-2-12(18)19/h3-4,6-7H,1-2,5H2,(H,18,19).
What are the key properties of 4-[5-[(4-chloro-2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
4-[5-[(4-chloro-2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 386.84 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-chloro-2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 72655048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).