N-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclobut-2-en-1-yl]-N-methylaniline

C21H22N2S — CID 173271639

IUPACN-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclobut-2-en-1-yl]-N-methylaniline
SMILESCCN1C(=CC2=CC(N(C)c3ccccc3)C2)Sc2ccccc21
InChIInChI=1S/C21H22N2S/c1-3-23-19-11-7-8-12-20(19)24-21(23)15-16-13-18(14-16)22(2)17-9-5-4-6-10-17/h4-13,15,18H,3,14H2,1-2H3
InChIKeyOYANHODYFXKARN-UHFFFAOYSA-N
MW334.49 g/mol
LogP5.30
Rot. Bonds4

About N-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclobut-2-en-1-yl]-N-methylaniline

N-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclobut-2-en-1-yl]-N-methylaniline (PubChem CID 173271639) has the molecular formula C21H22N2S and a molecular weight of 334.49 g/mol. Its IUPAC name is N-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclobut-2-en-1-yl]-N-methylaniline.

Molecular Properties

Compound NameN-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclobut-2-en-1-yl]-N-methylaniline
PubChem CID173271639
Molecular FormulaC21H22N2S
Molecular Weight334.49 g/mol
Exact Mass334.15
IUPAC NameN-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclobut-2-en-1-yl]-N-methylaniline
SMILESCCN1C(=CC2=CC(N(C)c3ccccc3)C2)Sc2ccccc21
InChIInChI=1S/C21H22N2S/c1-3-23-19-11-7-8-12-20(19)24-21(23)15-16-13-18(14-16)22(2)17-9-5-4-6-10-17/h4-13,15,18H,3,14H2,1-2H3
InChIKeyOYANHODYFXKARN-UHFFFAOYSA-N
XLogP5.30
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.49
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-2-[(1-methyl-2,6-diphenylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 75984175
2-[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile
CID 75064647
(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone
CID 2061022
(2E,6Z)-2-(dimethylaminomethylidene)-6-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexan-1-one
CID 44669413
(2Z)-3-ethyl-2-[(1-propylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
CID 15996482
(5E)-5-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-3-ene-1-carboxamide iodide
CID 44669242
(2Z)-1-(1-adamantyl)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethanone
CID 69167039
2-(3-ethyl-1,3-benzothiazol-2-ylidene)-N-phenylethanethioamide
CID 703550
(2Z)-3-ethyl-2-[(1-ethyl-7-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
CID 11979294
(4E)-4-[3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]-5-methyl-2-phenylpyrazol-3-one
CID 99888574
(2Z)-3-ethyl-2-[(1-prop-2-enylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
CID 45489353
3-ethyl-2-[7-(3-ethyl-2H-1,3-benzothiazol-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazole
CID 57355481

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclobut-2-en-1-yl]-N-methylaniline?
The IUPAC name of N-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclobut-2-en-1-yl]-N-methylaniline (CID 173271639) is N-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclobut-2-en-1-yl]-N-methylaniline.
What is the SMILES notation for N-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclobut-2-en-1-yl]-N-methylaniline?
The canonical SMILES for N-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclobut-2-en-1-yl]-N-methylaniline is CCN1C(=CC2=CC(N(C)c3ccccc3)C2)Sc2ccccc21.
What is the InChIKey of N-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclobut-2-en-1-yl]-N-methylaniline?
The InChIKey is OYANHODYFXKARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2S/c1-3-23-19-11-7-8-12-20(19)24-21(23)15-16-13-18(14-16)22(2)17-9-5-4-6-10-17/h4-13,15,18H,3,14H2,1-2H3.
What are the key properties of N-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclobut-2-en-1-yl]-N-methylaniline?
N-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclobut-2-en-1-yl]-N-methylaniline has a molecular weight of 334.49 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclobut-2-en-1-yl]-N-methylaniline is sourced from PubChem (CID 173271639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).