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

C18H18N2O8S2 — CID 72655521

IUPAC4-[5-[[5-(3-carboxypropoxy)-2-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESO=C(O)CCCOc1ccc([N+](=O)[O-])c(C=C2SC(=S)N(CCCC(=O)O)C2=O)c1
InChIInChI=1S/C18H18N2O8S2/c21-15(22)3-1-7-19-17(25)14(30-18(19)29)10-11-9-12(5-6-13(11)20(26)27)28-8-2-4-16(23)24/h5-6,9-10H,1-4,7-8H2,(H,21,22)(H,23,24)
InChIKeyVWCNOCXASYGNFE-UHFFFAOYSA-N
MW454.48 g/mol
LogP2.90
Rot. Bonds11

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

4-[5-[[5-(3-carboxypropoxy)-2-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 72655521) has the molecular formula C18H18N2O8S2 and a molecular weight of 454.48 g/mol. Its IUPAC name is 4-[5-[[5-(3-carboxypropoxy)-2-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-[[5-(3-carboxypropoxy)-2-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
PubChem CID72655521
Molecular FormulaC18H18N2O8S2
Molecular Weight454.48 g/mol
Exact Mass454.05
IUPAC Name4-[5-[[5-(3-carboxypropoxy)-2-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESO=C(O)CCCOc1ccc([N+](=O)[O-])c(C=C2SC(=S)N(CCCC(=O)O)C2=O)c1
InChIInChI=1S/C18H18N2O8S2/c21-15(22)3-1-7-19-17(25)14(30-18(19)29)10-11-9-12(5-6-13(11)20(26)27)28-8-2-4-16(23)24/h5-6,9-10H,1-4,7-8H2,(H,21,22)(H,23,24)
InChIKeyVWCNOCXASYGNFE-UHFFFAOYSA-N
XLogP2.90
TPSA147.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

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Related Compounds

6-[5-[(2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 3363564
4-[5-[(4-chloro-2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72655048
4-[5-[[4-(dimethylamino)-2-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654908
4-[5-[[4-(4-chlorophenoxy)-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654637
4-[5-[(2-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 78652966
4-[5-[[4-(4-nitrofuran-3-yl)thiophen-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72655040
4-[(5Z)-5-[[4-(carboxymethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 14461601
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
6-[(5E)-4-oxo-5-[(3-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 19195818
4-[5-[[4-(3-chlorophenoxy)-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654395
4-[(5Z)-4-oxo-5-[(2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 27437836

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[5-(3-carboxypropoxy)-2-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The IUPAC name of 4-[5-[[5-(3-carboxypropoxy)-2-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 72655521) is 4-[5-[[5-(3-carboxypropoxy)-2-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.
What is the SMILES notation for 4-[5-[[5-(3-carboxypropoxy)-2-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The canonical SMILES for 4-[5-[[5-(3-carboxypropoxy)-2-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is O=C(O)CCCOc1ccc([N+](=O)[O-])c(C=C2SC(=S)N(CCCC(=O)O)C2=O)c1.
What is the InChIKey of 4-[5-[[5-(3-carboxypropoxy)-2-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The InChIKey is VWCNOCXASYGNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O8S2/c21-15(22)3-1-7-19-17(25)14(30-18(19)29)10-11-9-12(5-6-13(11)20(26)27)28-8-2-4-16(23)24/h5-6,9-10H,1-4,7-8H2,(H,21,22)(H,23,24).
What are the key properties of 4-[5-[[5-(3-carboxypropoxy)-2-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
4-[5-[[5-(3-carboxypropoxy)-2-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 454.48 g/mol, XLogP of 2.90, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[5-(3-carboxypropoxy)-2-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 72655521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).