2-[(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C14H16N2O3S2 — CID 2190555

IUPAC2-[(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCCn1c(C)cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)c1C
InChIInChI=1S/C14H16N2O3S2/c1-4-15-8(2)5-10(9(15)3)6-11-13(19)16(7-12(17)18)14(20)21-11/h5-6H,4,7H2,1-3H3,(H,17,18)/b11-6+
InChIKeyKTTGDCQTQWQTSC-IZZDOVSWSA-N
MW324.43 g/mol
LogP2.41
Rot. Bonds4

About 2-[(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 2190555) has the molecular formula C14H16N2O3S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 2-[(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID2190555
Molecular FormulaC14H16N2O3S2
Molecular Weight324.43 g/mol
Exact Mass324.06
IUPAC Name2-[(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCCn1c(C)cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)c1C
InChIInChI=1S/C14H16N2O3S2/c1-4-15-8(2)5-10(9(15)3)6-11-13(19)16(7-12(17)18)14(20)21-11/h5-6H,4,7H2,1-3H3,(H,17,18)/b11-6+
InChIKeyKTTGDCQTQWQTSC-IZZDOVSWSA-N
XLogP2.41
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 2190555) is 2-[(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CCn1c(C)cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)c1C.
What is the InChIKey of 2-[(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is KTTGDCQTQWQTSC-IZZDOVSWSA-N. The full InChI is InChI=1S/C14H16N2O3S2/c1-4-15-8(2)5-10(9(15)3)6-11-13(19)16(7-12(17)18)14(20)21-11/h5-6H,4,7H2,1-3H3,(H,17,18)/b11-6+.
What are the key properties of 2-[(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 324.43 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 2190555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).