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

C16H17N3O5S2 — CID 72654908

IUPAC4-[5-[[4-(dimethylamino)-2-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESCN(C)c1ccc(C=C2SC(=S)N(CCCC(=O)O)C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H17N3O5S2/c1-17(2)11-6-5-10(12(9-11)19(23)24)8-13-15(22)18(16(25)26-13)7-3-4-14(20)21/h5-6,8-9H,3-4,7H2,1-2H3,(H,20,21)
InChIKeyZIDRINSJYVKMHL-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.73
Rot. Bonds7

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

4-[5-[[4-(dimethylamino)-2-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 72654908) has the molecular formula C16H17N3O5S2 and a molecular weight of 395.46 g/mol. Its IUPAC name is 4-[5-[[4-(dimethylamino)-2-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-[[4-(dimethylamino)-2-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
PubChem CID72654908
Molecular FormulaC16H17N3O5S2
Molecular Weight395.46 g/mol
Exact Mass395.06
IUPAC Name4-[5-[[4-(dimethylamino)-2-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESCN(C)c1ccc(C=C2SC(=S)N(CCCC(=O)O)C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H17N3O5S2/c1-17(2)11-6-5-10(12(9-11)19(23)24)8-13-15(22)18(16(25)26-13)7-3-4-14(20)21/h5-6,8-9H,3-4,7H2,1-2H3,(H,20,21)
InChIKeyZIDRINSJYVKMHL-UHFFFAOYSA-N
XLogP2.73
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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'}

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Related Compounds

4-[5-[(4-chloro-2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72655048
6-[5-[(2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 3363564
4-[5-[[5-(3-carboxypropoxy)-2-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72655521
4-[5-[[4-(4-nitrofuran-3-yl)thiophen-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72655040
3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1416320
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-[5-[[4-(4-chlorophenoxy)-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654637
4-[5-[(2-cyanophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72655300
4-[5-[(2-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 78652966
4-[5-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654812
4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 1363955

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[4-(dimethylamino)-2-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The IUPAC name of 4-[5-[[4-(dimethylamino)-2-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 72654908) is 4-[5-[[4-(dimethylamino)-2-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.
What is the SMILES notation for 4-[5-[[4-(dimethylamino)-2-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The canonical SMILES for 4-[5-[[4-(dimethylamino)-2-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is CN(C)c1ccc(C=C2SC(=S)N(CCCC(=O)O)C2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[5-[[4-(dimethylamino)-2-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The InChIKey is ZIDRINSJYVKMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5S2/c1-17(2)11-6-5-10(12(9-11)19(23)24)8-13-15(22)18(16(25)26-13)7-3-4-14(20)21/h5-6,8-9H,3-4,7H2,1-2H3,(H,20,21).
What are the key properties of 4-[5-[[4-(dimethylamino)-2-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
4-[5-[[4-(dimethylamino)-2-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 395.46 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[4-(dimethylamino)-2-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 72654908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).