4-[[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide

C20H18N4O3S2 — CID 162672228

IUPAC4-[[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide
SMILESCc1c(C(=O)/C=C/NCc2ccc(S(N)(=O)=O)cc2)sc2nc3ccccc3n12
InChIInChI=1S/C20H18N4O3S2/c1-13-19(28-20-23-16-4-2-3-5-17(16)24(13)20)18(25)10-11-22-12-14-6-8-15(9-7-14)29(21,26)27/h2-11,22H,12H2,1H3,(H2,21,26,27)/b11-10+
InChIKeyFRGAZFAUGGQURK-ZHACJKMWSA-N
MW426.52 g/mol
LogP2.99
Rot. Bonds6

About 4-[[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide

4-[[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide (PubChem CID 162672228) has the molecular formula C20H18N4O3S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 4-[[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide
PubChem CID162672228
Molecular FormulaC20H18N4O3S2
Molecular Weight426.52 g/mol
Exact Mass426.08
IUPAC Name4-[[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide
SMILESCc1c(C(=O)/C=C/NCc2ccc(S(N)(=O)=O)cc2)sc2nc3ccccc3n12
InChIInChI=1S/C20H18N4O3S2/c1-13-19(28-20-23-16-4-2-3-5-17(16)24(13)20)18(25)10-11-22-12-14-6-8-15(9-7-14)29(21,26)27/h2-11,22H,12H2,1H3,(H2,21,26,27)/b11-10+
InChIKeyFRGAZFAUGGQURK-ZHACJKMWSA-N
XLogP2.99
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide (CID 162672228) is 4-[[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide is Cc1c(C(=O)/C=C/NCc2ccc(S(N)(=O)=O)cc2)sc2nc3ccccc3n12.
What is the InChIKey of 4-[[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide?
The InChIKey is FRGAZFAUGGQURK-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H18N4O3S2/c1-13-19(28-20-23-16-4-2-3-5-17(16)24(13)20)18(25)10-11-22-12-14-6-8-15(9-7-14)29(21,26)27/h2-11,22H,12H2,1H3,(H2,21,26,27)/b11-10+.
What are the key properties of 4-[[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide?
4-[[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide has a molecular weight of 426.52 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 162672228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).