acetic acid;(1,3-dimethylbenzimidazol-2-ylidene)methyl-(3-methyl-2H-1,3-benzothiazol-2-yl)diazene

C20H23N5O2S — CID 170840967

IUPACacetic acid;(1,3-dimethylbenzimidazol-2-ylidene)methyl-(3-methyl-2H-1,3-benzothiazol-2-yl)diazene
SMILESCC(=O)O.CN1C(=C/N=N/C2Sc3ccccc3N2C)N(C)c2ccccc21
InChIInChI=1S/C18H19N5S.C2H4O2/c1-21-13-8-4-5-9-14(13)22(2)17(21)12-19-20-18-23(3)15-10-6-7-11-16(15)24-18;1-2(3)4/h4-12,18H,1-3H3;1H3,(H,3,4)/b20-19+;
InChIKeyVJCDFUNURGYONX-RZLHGTIFSA-N
MW397.50 g/mol
LogP4.44
Rot. Bonds2

About acetic acid;(1,3-dimethylbenzimidazol-2-ylidene)methyl-(3-methyl-2H-1,3-benzothiazol-2-yl)diazene

acetic acid;(1,3-dimethylbenzimidazol-2-ylidene)methyl-(3-methyl-2H-1,3-benzothiazol-2-yl)diazene (PubChem CID 170840967) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is acetic acid;(1,3-dimethylbenzimidazol-2-ylidene)methyl-(3-methyl-2H-1,3-benzothiazol-2-yl)diazene.

Molecular Properties

Compound Nameacetic acid;(1,3-dimethylbenzimidazol-2-ylidene)methyl-(3-methyl-2H-1,3-benzothiazol-2-yl)diazene
PubChem CID170840967
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Nameacetic acid;(1,3-dimethylbenzimidazol-2-ylidene)methyl-(3-methyl-2H-1,3-benzothiazol-2-yl)diazene
SMILESCC(=O)O.CN1C(=C/N=N/C2Sc3ccccc3N2C)N(C)c2ccccc21
InChIInChI=1S/C18H19N5S.C2H4O2/c1-21-13-8-4-5-9-14(13)22(2)17(21)12-19-20-18-23(3)15-10-6-7-11-16(15)24-18;1-2(3)4/h4-12,18H,1-3H3;1H3,(H,3,4)/b20-19+;
InChIKeyVJCDFUNURGYONX-RZLHGTIFSA-N
XLogP4.44
TPSA71.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze acetic acid;(1,3-dimethylbenzimidazol-2-ylidene)methyl-(3-methyl-2H-1,3-benzothiazol-2-yl)diazene 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

4-(3-methyl-2H-1,3-benzothiazol-2-yl)butan-2-one
CID 14360336
1,3-dimethyl-2-(nitrosomethylidene)benzimidazole;hydroiodide
CID 138398585
3-methyl-2H-1,3-benzothiazole-2-carbaldehyde
CID 174407805
3-methyl-2-[(3-methyl-2H-1,3-benzothiazol-2-yl)sulfonyl]-2H-1,3-benzothiazole
CID 174831348
3-methyl-2H-1,3-benzothiazole-2-carboxamide;hydrochloride
CID 175255836
2,3-dimethyl-2H-1,3-benzothiazole;methanesulfonic acid
CID 174323194
4-(3-methyl-2H-1,3-benzothiazol-2-yl)but-2-en-2-ol
CID 126516811
3-methyl-2-methylsulfonyl-2H-1,3-benzothiazole
CID 141122930
1-[4-(3-methyl-2H-1,3-benzothiazol-2-yl)phenyl]ethanone;hydrobromide
CID 174480270
carbamic acid;1-[(3-methyl-2H-1,3-benzothiazol-2-yl)sulfanyl]propan-2-imine
CID 88707465
1-[6-(3-methyl-2H-1,3-benzothiazol-2-yl)-2-pyridinyl]ethanone
CID 141241760
(3-methyl-2H-1,3-benzothiazol-2-yl)methanesulfinic acid
CID 174635092

Frequently Asked Questions

What is the IUPAC name of acetic acid;(1,3-dimethylbenzimidazol-2-ylidene)methyl-(3-methyl-2H-1,3-benzothiazol-2-yl)diazene?
The IUPAC name of acetic acid;(1,3-dimethylbenzimidazol-2-ylidene)methyl-(3-methyl-2H-1,3-benzothiazol-2-yl)diazene (CID 170840967) is acetic acid;(1,3-dimethylbenzimidazol-2-ylidene)methyl-(3-methyl-2H-1,3-benzothiazol-2-yl)diazene.
What is the SMILES notation for acetic acid;(1,3-dimethylbenzimidazol-2-ylidene)methyl-(3-methyl-2H-1,3-benzothiazol-2-yl)diazene?
The canonical SMILES for acetic acid;(1,3-dimethylbenzimidazol-2-ylidene)methyl-(3-methyl-2H-1,3-benzothiazol-2-yl)diazene is CC(=O)O.CN1C(=C/N=N/C2Sc3ccccc3N2C)N(C)c2ccccc21.
What is the InChIKey of acetic acid;(1,3-dimethylbenzimidazol-2-ylidene)methyl-(3-methyl-2H-1,3-benzothiazol-2-yl)diazene?
The InChIKey is VJCDFUNURGYONX-RZLHGTIFSA-N. The full InChI is InChI=1S/C18H19N5S.C2H4O2/c1-21-13-8-4-5-9-14(13)22(2)17(21)12-19-20-18-23(3)15-10-6-7-11-16(15)24-18;1-2(3)4/h4-12,18H,1-3H3;1H3,(H,3,4)/b20-19+;.
What are the key properties of acetic acid;(1,3-dimethylbenzimidazol-2-ylidene)methyl-(3-methyl-2H-1,3-benzothiazol-2-yl)diazene?
acetic acid;(1,3-dimethylbenzimidazol-2-ylidene)methyl-(3-methyl-2H-1,3-benzothiazol-2-yl)diazene has a molecular weight of 397.50 g/mol, XLogP of 4.44, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(1,3-dimethylbenzimidazol-2-ylidene)methyl-(3-methyl-2H-1,3-benzothiazol-2-yl)diazene is sourced from PubChem (CID 170840967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).