2-methyl-5-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide

C20H18N4O3S2 — CID 162657561

IUPAC2-methyl-5-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
SMILESCc1ccc(N/C=C/C(=O)c2sc3nc4ccccc4n3c2C)cc1S(N)(=O)=O
InChIInChI=1S/C20H18N4O3S2/c1-12-7-8-14(11-18(12)29(21,26)27)22-10-9-17(25)19-13(2)24-16-6-4-3-5-15(16)23-20(24)28-19/h3-11,22H,1-2H3,(H2,21,26,27)/b10-9+
InChIKeyFWSTYGDWBFTEJF-MDZDMXLPSA-N
MW426.52 g/mol
LogP3.62
Rot. Bonds5

About 2-methyl-5-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide

2-methyl-5-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide (PubChem CID 162657561) has the molecular formula C20H18N4O3S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-methyl-5-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-5-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
PubChem CID162657561
Molecular FormulaC20H18N4O3S2
Molecular Weight426.52 g/mol
Exact Mass426.08
IUPAC Name2-methyl-5-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
SMILESCc1ccc(N/C=C/C(=O)c2sc3nc4ccccc4n3c2C)cc1S(N)(=O)=O
InChIInChI=1S/C20H18N4O3S2/c1-12-7-8-14(11-18(12)29(21,26)27)22-10-9-17(25)19-13(2)24-16-6-4-3-5-15(16)23-20(24)28-19/h3-11,22H,1-2H3,(H2,21,26,27)/b10-9+
InChIKeyFWSTYGDWBFTEJF-MDZDMXLPSA-N
XLogP3.62
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
The IUPAC name of 2-methyl-5-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide (CID 162657561) is 2-methyl-5-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide.
What is the SMILES notation for 2-methyl-5-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
The canonical SMILES for 2-methyl-5-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide is Cc1ccc(N/C=C/C(=O)c2sc3nc4ccccc4n3c2C)cc1S(N)(=O)=O.
What is the InChIKey of 2-methyl-5-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
The InChIKey is FWSTYGDWBFTEJF-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H18N4O3S2/c1-12-7-8-14(11-18(12)29(21,26)27)22-10-9-17(25)19-13(2)24-16-6-4-3-5-15(16)23-20(24)28-19/h3-11,22H,1-2H3,(H2,21,26,27)/b10-9+.
What are the key properties of 2-methyl-5-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
2-methyl-5-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide has a molecular weight of 426.52 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide is sourced from PubChem (CID 162657561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).