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

C19H16N4O3S2 — CID 162672036

IUPAC4-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
SMILESCc1c(C(=O)/C=C/Nc2ccc(S(N)(=O)=O)cc2)sc2nc3ccccc3n12
InChIInChI=1S/C19H16N4O3S2/c1-12-18(27-19-22-15-4-2-3-5-16(15)23(12)19)17(24)10-11-21-13-6-8-14(9-7-13)28(20,25)26/h2-11,21H,1H3,(H2,20,25,26)/b11-10+
InChIKeyVJMMUYLWFOHBSY-ZHACJKMWSA-N
MW412.50 g/mol
LogP3.31
Rot. Bonds5

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

4-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide (PubChem CID 162672036) has the molecular formula C19H16N4O3S2 and a molecular weight of 412.50 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]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
PubChem CID162672036
Molecular FormulaC19H16N4O3S2
Molecular Weight412.50 g/mol
Exact Mass412.07
IUPAC Name4-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
SMILESCc1c(C(=O)/C=C/Nc2ccc(S(N)(=O)=O)cc2)sc2nc3ccccc3n12
InChIInChI=1S/C19H16N4O3S2/c1-12-18(27-19-22-15-4-2-3-5-16(15)23(12)19)17(24)10-11-21-13-6-8-14(9-7-13)28(20,25)26/h2-11,21H,1H3,(H2,20,25,26)/b11-10+
InChIKeyVJMMUYLWFOHBSY-ZHACJKMWSA-N
XLogP3.31
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 53.31
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 4-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
The IUPAC name of 4-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide (CID 162672036) is 4-[[(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 4-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide is Cc1c(C(=O)/C=C/Nc2ccc(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]benzenesulfonamide?
The InChIKey is VJMMUYLWFOHBSY-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H16N4O3S2/c1-12-18(27-19-22-15-4-2-3-5-16(15)23(12)19)17(24)10-11-21-13-6-8-14(9-7-13)28(20,25)26/h2-11,21H,1H3,(H2,20,25,26)/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]benzenesulfonamide?
4-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide has a molecular weight of 412.50 g/mol, XLogP of 3.31, 5 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]benzenesulfonamide is sourced from PubChem (CID 162672036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).