methyl (2R)-2-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

C18H14N2O7S — CID 126111683

IUPACmethyl (2R)-2-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)[C@@H](C)N1C(=O)S/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C1=O
InChIInChI=1S/C18H14N2O7S/c1-10(17(22)26-2)19-16(21)15(28-18(19)23)9-11-7-8-14(27-11)12-5-3-4-6-13(12)20(24)25/h3-10H,1-2H3/b15-9-/t10-/m1/s1
InChIKeyMZEVQVTUTFUIOB-XBDQXEDDSA-N
MW402.38 g/mol
LogP3.45
Rot. Bonds5

About methyl (2R)-2-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

methyl (2R)-2-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 126111683) has the molecular formula C18H14N2O7S and a molecular weight of 402.38 g/mol. Its IUPAC name is methyl (2R)-2-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
PubChem CID126111683
Molecular FormulaC18H14N2O7S
Molecular Weight402.38 g/mol
Exact Mass402.05
IUPAC Namemethyl (2R)-2-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)[C@@H](C)N1C(=O)S/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C1=O
InChIInChI=1S/C18H14N2O7S/c1-10(17(22)26-2)19-16(21)15(28-18(19)23)9-11-7-8-14(27-11)12-5-3-4-6-13(12)20(24)25/h3-10H,1-2H3/b15-9-/t10-/m1/s1
InChIKeyMZEVQVTUTFUIOB-XBDQXEDDSA-N
XLogP3.45
TPSA119.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-[(5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126077582
methyl (2R)-2-[(5E)-5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126102518
3-[5-[(E)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate
CID 2189315
methyl (2S)-2-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126109386
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
methyl 2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 6516537
N-[4-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]phenyl]acetamide
CID 18841001
4-chloro-3-[5-[(Z)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 2189968
methyl 2-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 126223148
N-(4-methoxyphenyl)-2-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126165625
2-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 6131479
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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of methyl (2R)-2-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 126111683) is methyl (2R)-2-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is COC(=O)[C@@H](C)N1C(=O)S/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C1=O.
What is the InChIKey of methyl (2R)-2-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is MZEVQVTUTFUIOB-XBDQXEDDSA-N. The full InChI is InChI=1S/C18H14N2O7S/c1-10(17(22)26-2)19-16(21)15(28-18(19)23)9-11-7-8-14(27-11)12-5-3-4-6-13(12)20(24)25/h3-10H,1-2H3/b15-9-/t10-/m1/s1.
What are the key properties of methyl (2R)-2-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
methyl (2R)-2-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 402.38 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 126111683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).