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

C18H13N3O7S2 — CID 18841530

IUPAC4-amino-2-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid
SMILESNC(=O)CC(C(=O)O)N1C(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)SC1=S
InChIInChI=1S/C18H13N3O7S2/c19-15(22)8-12(17(24)25)20-16(23)14(30-18(20)29)7-9-5-6-13(28-9)10-3-1-2-4-11(10)21(26)27/h1-7,12H,8H2,(H2,19,22)(H,24,25)/b14-7+
InChIKeyNXISTPZRVZCKGP-VGOFMYFVSA-N
MW447.45 g/mol
LogP2.38
Rot. Bonds7

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

4-amino-2-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid (PubChem CID 18841530) has the molecular formula C18H13N3O7S2 and a molecular weight of 447.45 g/mol. Its IUPAC name is 4-amino-2-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid
PubChem CID18841530
Molecular FormulaC18H13N3O7S2
Molecular Weight447.45 g/mol
Exact Mass447.02
IUPAC Name4-amino-2-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid
SMILESNC(=O)CC(C(=O)O)N1C(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)SC1=S
InChIInChI=1S/C18H13N3O7S2/c19-15(22)8-12(17(24)25)20-16(23)14(30-18(20)29)7-9-5-6-13(28-9)10-3-1-2-4-11(10)21(26)27/h1-7,12H,8H2,(H2,19,22)(H,24,25)/b14-7+
InChIKeyNXISTPZRVZCKGP-VGOFMYFVSA-N
XLogP2.38
TPSA156.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 6196625
2-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 6131479
4-methyl-2-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 6136445
2-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 18775510
2-[(5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid
CID 18532405
2-[(5E)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 18775513
5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1230000
(2S)-2-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 41417571
(5Z)-3-ethyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2145944
(2S)-2-[(5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 92519595
(2S)-2-[(5E)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 92519633
(2R)-2-[(5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 40831823

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid?
The IUPAC name of 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) is 4-amino-2-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid is NC(=O)CC(C(=O)O)N1C(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)SC1=S.
What is the InChIKey of 4-amino-2-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid?
The InChIKey is NXISTPZRVZCKGP-VGOFMYFVSA-N. The full InChI is InChI=1S/C18H13N3O7S2/c19-15(22)8-12(17(24)25)20-16(23)14(30-18(20)29)7-9-5-6-13(28-9)10-3-1-2-4-11(10)21(26)27/h1-7,12H,8H2,(H2,19,22)(H,24,25)/b14-7+.
What are the key properties of 4-amino-2-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid?
4-amino-2-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid has a molecular weight of 447.45 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid is sourced from PubChem (CID 18841530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).