N-[(Z)-butan-2-ylideneamino]-5,7-dimethyl-1,3-benzothiazol-2-amine

C13H17N3S — CID 50880235

IUPACN-[(Z)-butan-2-ylideneamino]-5,7-dimethyl-1,3-benzothiazol-2-amine
SMILESCC/C(C)=N\Nc1nc2cc(C)cc(C)c2s1
InChIInChI=1S/C13H17N3S/c1-5-10(4)15-16-13-14-11-7-8(2)6-9(3)12(11)17-13/h6-7H,5H2,1-4H3,(H,14,16)/b15-10-
InChIKeyLGAFGCOGWJGMOW-GDNBJRDFSA-N
MW247.37 g/mol
LogP4.11
Rot. Bonds3

About N-[(Z)-butan-2-ylideneamino]-5,7-dimethyl-1,3-benzothiazol-2-amine

N-[(Z)-butan-2-ylideneamino]-5,7-dimethyl-1,3-benzothiazol-2-amine (PubChem CID 50880235) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is N-[(Z)-butan-2-ylideneamino]-5,7-dimethyl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(Z)-butan-2-ylideneamino]-5,7-dimethyl-1,3-benzothiazol-2-amine
PubChem CID50880235
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC NameN-[(Z)-butan-2-ylideneamino]-5,7-dimethyl-1,3-benzothiazol-2-amine
SMILESCC/C(C)=N\Nc1nc2cc(C)cc(C)c2s1
InChIInChI=1S/C13H17N3S/c1-5-10(4)15-16-13-14-11-7-8(2)6-9(3)12(11)17-13/h6-7H,5H2,1-4H3,(H,14,16)/b15-10-
InChIKeyLGAFGCOGWJGMOW-GDNBJRDFSA-N
XLogP4.11
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-methylpropanamide
CID 50880402
N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(3,5-dimethylphenoxy)acetamide
CID 50880959
5,7-dimethyl-N-propyl-1,3-benzothiazol-2-amine
CID 82549501
N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(2-chloro-4,6-dimethylphenoxy)acetamide
CID 50880905
1-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-ethylurea
CID 121082538
N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-4-ethylbenzamide
CID 50880234
N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide
CID 50880230
2-[(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]acetonitrile
CID 134194948
6-bromo-N-[(Z)-butan-2-ylideneamino]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 50882587
N-(butan-2-ylideneamino)-5-methyl-4-phenyl-1,3-thiazol-2-amine
CID 2878061
2-[[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-6-yl]sulfanyl]ethanol
CID 50874016
2-(4-bromophenoxy)-N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-methylpropanamide
CID 95733279

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-butan-2-ylideneamino]-5,7-dimethyl-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(Z)-butan-2-ylideneamino]-5,7-dimethyl-1,3-benzothiazol-2-amine (CID 50880235) is N-[(Z)-butan-2-ylideneamino]-5,7-dimethyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(Z)-butan-2-ylideneamino]-5,7-dimethyl-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(Z)-butan-2-ylideneamino]-5,7-dimethyl-1,3-benzothiazol-2-amine is CC/C(C)=N\Nc1nc2cc(C)cc(C)c2s1.
What is the InChIKey of N-[(Z)-butan-2-ylideneamino]-5,7-dimethyl-1,3-benzothiazol-2-amine?
The InChIKey is LGAFGCOGWJGMOW-GDNBJRDFSA-N. The full InChI is InChI=1S/C13H17N3S/c1-5-10(4)15-16-13-14-11-7-8(2)6-9(3)12(11)17-13/h6-7H,5H2,1-4H3,(H,14,16)/b15-10-.
What are the key properties of N-[(Z)-butan-2-ylideneamino]-5,7-dimethyl-1,3-benzothiazol-2-amine?
N-[(Z)-butan-2-ylideneamino]-5,7-dimethyl-1,3-benzothiazol-2-amine has a molecular weight of 247.37 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-butan-2-ylideneamino]-5,7-dimethyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 50880235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).