4-amino-2-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid

C14H11N3O6S2 — CID 18841570

IUPAC4-amino-2-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid
SMILESNC(=O)CC(C(=O)O)N1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)SC1=S
InChIInChI=1S/C14H11N3O6S2/c15-11(18)6-9(13(20)21)16-12(19)10(25-14(16)24)5-7-2-1-3-8(4-7)17(22)23/h1-5,9H,6H2,(H2,15,18)(H,20,21)/b10-5-
InChIKeyCBDUEGSHNGMMAI-YHYXMXQVSA-N
MW381.39 g/mol
LogP1.12
Rot. Bonds6

About 4-amino-2-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid

4-amino-2-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid (PubChem CID 18841570) has the molecular formula C14H11N3O6S2 and a molecular weight of 381.39 g/mol. Its IUPAC name is 4-amino-2-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid
PubChem CID18841570
Molecular FormulaC14H11N3O6S2
Molecular Weight381.39 g/mol
Exact Mass381.01
IUPAC Name4-amino-2-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid
SMILESNC(=O)CC(C(=O)O)N1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)SC1=S
InChIInChI=1S/C14H11N3O6S2/c15-11(18)6-9(13(20)21)16-12(19)10(25-14(16)24)5-7-2-1-3-8(4-7)17(22)23/h1-5,9H,6H2,(H2,15,18)(H,20,21)/b10-5-
InChIKeyCBDUEGSHNGMMAI-YHYXMXQVSA-N
XLogP1.12
TPSA143.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(2R)-2-[(5E)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 2177007
4-amino-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid
CID 18841550
(5Z)-5-[(3-nitrophenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6981641
2-[2-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid
CID 16797863
4-amino-2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid
CID 18841551
(2S)-4-amino-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid
CID 7656667
2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 6004342
(5E)-5-[(3-nitrophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870184
4-amino-2-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid
CID 18841530
10-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
CID 27429283
(5Z)-3-ethyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6988233
2-[5-[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 2829687

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid (CID 18841570) is 4-amino-2-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid is NC(=O)CC(C(=O)O)N1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)SC1=S.
What is the InChIKey of 4-amino-2-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid?
The InChIKey is CBDUEGSHNGMMAI-YHYXMXQVSA-N. The full InChI is InChI=1S/C14H11N3O6S2/c15-11(18)6-9(13(20)21)16-12(19)10(25-14(16)24)5-7-2-1-3-8(4-7)17(22)23/h1-5,9H,6H2,(H2,15,18)(H,20,21)/b10-5-.
What are the key properties of 4-amino-2-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid?
4-amino-2-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid has a molecular weight of 381.39 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid is sourced from PubChem (CID 18841570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).