3-methyl-N-[(5E)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide

C14H17N3O2S2 — CID 6388311

IUPAC3-methyl-N-[(5E)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
SMILESCC(C)CC(=O)NN1C(=O)/C(=C\c2cccn2C)SC1=S
InChIInChI=1S/C14H17N3O2S2/c1-9(2)7-12(18)15-17-13(19)11(21-14(17)20)8-10-5-4-6-16(10)3/h4-6,8-9H,7H2,1-3H3,(H,15,18)/b11-8+
InChIKeyMSPGATHPXUMKRY-DHZHZOJOSA-N
MW323.44 g/mol
LogP2.30
Rot. Bonds4

About 3-methyl-N-[(5E)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide

3-methyl-N-[(5E)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (PubChem CID 6388311) has the molecular formula C14H17N3O2S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 3-methyl-N-[(5E)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[(5E)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
PubChem CID6388311
Molecular FormulaC14H17N3O2S2
Molecular Weight323.44 g/mol
Exact Mass323.08
IUPAC Name3-methyl-N-[(5E)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
SMILESCC(C)CC(=O)NN1C(=O)/C(=C\c2cccn2C)SC1=S
InChIInChI=1S/C14H17N3O2S2/c1-9(2)7-12(18)15-17-13(19)11(21-14(17)20)8-10-5-4-6-16(10)3/h4-6,8-9H,7H2,1-3H3,(H,15,18)/b11-8+
InChIKeyMSPGATHPXUMKRY-DHZHZOJOSA-N
XLogP2.30
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.30
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'}

Analyze 3-methyl-N-[(5E)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanamide
CID 6206851
2-hydroxy-N-[(5E)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 2006666
2-chloro-N-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 2015170
3-hydroxy-N-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 2023149
(2S)-2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 7562703
N-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanamide
CID 4762551
(2S)-2-[(5E)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 2033326
(2R)-2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioate
CID 2024728
3-morpholin-4-yl-N-[5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 4710332
N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 3111914
N-[5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide
CID 4514282
N-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanamide
CID 122712891

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(5E)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
The IUPAC name of 3-methyl-N-[(5E)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (CID 6388311) is 3-methyl-N-[(5E)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.
What is the SMILES notation for 3-methyl-N-[(5E)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
The canonical SMILES for 3-methyl-N-[(5E)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is CC(C)CC(=O)NN1C(=O)/C(=C\c2cccn2C)SC1=S.
What is the InChIKey of 3-methyl-N-[(5E)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
The InChIKey is MSPGATHPXUMKRY-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H17N3O2S2/c1-9(2)7-12(18)15-17-13(19)11(21-14(17)20)8-10-5-4-6-16(10)3/h4-6,8-9H,7H2,1-3H3,(H,15,18)/b11-8+.
What are the key properties of 3-methyl-N-[(5E)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
3-methyl-N-[(5E)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide has a molecular weight of 323.44 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(5E)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is sourced from PubChem (CID 6388311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).