2-[bis(benzotriazol-1-yl)methylidene]-3-methyl-1,3-benzothiazole

C21H15N7S — CID 3730339

IUPAC2-[bis(benzotriazol-1-yl)methylidene]-3-methyl-1,3-benzothiazole
SMILESCN1C(=C(n2nnc3ccccc32)n2nnc3ccccc32)Sc2ccccc21
InChIInChI=1S/C21H15N7S/c1-26-18-12-6-7-13-19(18)29-21(26)20(27-16-10-4-2-8-14(16)22-24-27)28-17-11-5-3-9-15(17)23-25-28/h2-13H,1H3
InChIKeyMPFVINHGOLZTMK-UHFFFAOYSA-N
MW397.47 g/mol
LogP3.87
Rot. Bonds2

About 2-[bis(benzotriazol-1-yl)methylidene]-3-methyl-1,3-benzothiazole

2-[bis(benzotriazol-1-yl)methylidene]-3-methyl-1,3-benzothiazole (PubChem CID 3730339) has the molecular formula C21H15N7S and a molecular weight of 397.47 g/mol. Its IUPAC name is 2-[bis(benzotriazol-1-yl)methylidene]-3-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[bis(benzotriazol-1-yl)methylidene]-3-methyl-1,3-benzothiazole
PubChem CID3730339
Molecular FormulaC21H15N7S
Molecular Weight397.47 g/mol
Exact Mass397.11
IUPAC Name2-[bis(benzotriazol-1-yl)methylidene]-3-methyl-1,3-benzothiazole
SMILESCN1C(=C(n2nnc3ccccc32)n2nnc3ccccc32)Sc2ccccc21
InChIInChI=1S/C21H15N7S/c1-26-18-12-6-7-13-19(18)29-21(26)20(27-16-10-4-2-8-14(16)22-24-27)28-17-11-5-3-9-15(17)23-25-28/h2-13H,1H3
InChIKeyMPFVINHGOLZTMK-UHFFFAOYSA-N
XLogP3.87
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(Z)-2-chloro-1-fluoroethenyl]benzotriazole
CID 134987646
N'-methylbenzotriazole-1-carboximidamide
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1-(benzotriazol-1-yl)-3-phenothiazin-10-ylpropan-2-ol
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4-(1-ethylbenzimidazol-2-yl)sulfanyl-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile
CID 4806363
[(3-methyl-1,3-benzothiazol-2-ylidene)-phenyldiazenylmethyl]-phenyldiazene
CID 154090160
CID 68739763
CID 68739763
5-methylpyrido[3,4-b][1,4]benzothiazine
CID 23521305
N-[2-(benzotriazole-1-carbonyl)phenyl]acetamide
CID 3356312
1-[(E)-1-(2-propan-2-ylphenyl)prop-1-enyl]benzotriazole
CID 154939480
copper;tetrakis(1-methylbenzotriazole);hydrate
CID 5259674
1-[(E)-1-bromobut-1-enyl]benzotriazole
CID 26793587
2-(benzotriazol-1-yl)prop-2-enoic acid
CID 174497195

Frequently Asked Questions

What is the IUPAC name of 2-[bis(benzotriazol-1-yl)methylidene]-3-methyl-1,3-benzothiazole?
The IUPAC name of 2-[bis(benzotriazol-1-yl)methylidene]-3-methyl-1,3-benzothiazole (CID 3730339) is 2-[bis(benzotriazol-1-yl)methylidene]-3-methyl-1,3-benzothiazole.
What is the SMILES notation for 2-[bis(benzotriazol-1-yl)methylidene]-3-methyl-1,3-benzothiazole?
The canonical SMILES for 2-[bis(benzotriazol-1-yl)methylidene]-3-methyl-1,3-benzothiazole is CN1C(=C(n2nnc3ccccc32)n2nnc3ccccc32)Sc2ccccc21.
What is the InChIKey of 2-[bis(benzotriazol-1-yl)methylidene]-3-methyl-1,3-benzothiazole?
The InChIKey is MPFVINHGOLZTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N7S/c1-26-18-12-6-7-13-19(18)29-21(26)20(27-16-10-4-2-8-14(16)22-24-27)28-17-11-5-3-9-15(17)23-25-28/h2-13H,1H3.
What are the key properties of 2-[bis(benzotriazol-1-yl)methylidene]-3-methyl-1,3-benzothiazole?
2-[bis(benzotriazol-1-yl)methylidene]-3-methyl-1,3-benzothiazole has a molecular weight of 397.47 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(benzotriazol-1-yl)methylidene]-3-methyl-1,3-benzothiazole is sourced from PubChem (CID 3730339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).