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

C15H14N2O5S2 — CID 2248388

IUPAC(2S)-3-methyl-2-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESCC(C)[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)SC1=S
InChIInChI=1S/C15H14N2O5S2/c1-8(2)12(14(19)20)16-13(18)11(24-15(16)23)7-9-3-5-10(6-4-9)17(21)22/h3-8,12H,1-2H3,(H,19,20)/b11-7-/t12-/m0/s1
InChIKeyBFPBXCKFHXGRIN-RDQDRAATSA-N
MW366.42 g/mol
LogP2.91
Rot. Bonds5

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

(2S)-3-methyl-2-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 2248388) has the molecular formula C15H14N2O5S2 and a molecular weight of 366.42 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
PubChem CID2248388
Molecular FormulaC15H14N2O5S2
Molecular Weight366.42 g/mol
Exact Mass366.03
IUPAC Name(2S)-3-methyl-2-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESCC(C)[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)SC1=S
InChIInChI=1S/C15H14N2O5S2/c1-8(2)12(14(19)20)16-13(18)11(24-15(16)23)7-9-3-5-10(6-4-9)17(21)22/h3-8,12H,1-2H3,(H,19,20)/b11-7-/t12-/m0/s1
InChIKeyBFPBXCKFHXGRIN-RDQDRAATSA-N
XLogP2.91
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-methyl-2-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 5340414
2-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 5344144
2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 6004342
2-[5-[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate
CID 4075170
(2S)-4-methylsulfanyl-2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 9337551
2-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate
CID 4049051
N-(3-methylphenyl)-2-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 16797834
(2S)-3-methyl-2-[(5E)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 1350792
(2R)-2-[5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1419140
2-[5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 3110957
(2S,3R)-2-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid
CID 27436111
(2R,3R)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid
CID 7656812

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 2248388) is (2S)-3-methyl-2-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is CC(C)[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)SC1=S.
What is the InChIKey of (2S)-3-methyl-2-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The InChIKey is BFPBXCKFHXGRIN-RDQDRAATSA-N. The full InChI is InChI=1S/C15H14N2O5S2/c1-8(2)12(14(19)20)16-13(18)11(24-15(16)23)7-9-3-5-10(6-4-9)17(21)22/h3-8,12H,1-2H3,(H,19,20)/b11-7-/t12-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
(2S)-3-methyl-2-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 366.42 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 2248388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).