2-(3-methylbut-1-en-2-yl)-1,3-benzothiazole

C12H13NS — CID 163918945

IUPAC2-(3-methylbut-1-en-2-yl)-1,3-benzothiazole
SMILESC=C(c1nc2ccccc2s1)C(C)C
InChIInChI=1S/C12H13NS/c1-8(2)9(3)12-13-10-6-4-5-7-11(10)14-12/h4-8H,3H2,1-2H3
InChIKeyOZIQCMQDVUXCGG-UHFFFAOYSA-N
MW203.31 g/mol
LogP3.97
Rot. Bonds2

About 2-(3-methylbut-1-en-2-yl)-1,3-benzothiazole

2-(3-methylbut-1-en-2-yl)-1,3-benzothiazole (PubChem CID 163918945) has the molecular formula C12H13NS and a molecular weight of 203.31 g/mol. Its IUPAC name is 2-(3-methylbut-1-en-2-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3-methylbut-1-en-2-yl)-1,3-benzothiazole
PubChem CID163918945
Molecular FormulaC12H13NS
Molecular Weight203.31 g/mol
Exact Mass203.08
IUPAC Name2-(3-methylbut-1-en-2-yl)-1,3-benzothiazole
SMILESC=C(c1nc2ccccc2s1)C(C)C
InChIInChI=1S/C12H13NS/c1-8(2)9(3)12-13-10-6-4-5-7-11(10)14-12/h4-8H,3H2,1-2H3
InChIKeyOZIQCMQDVUXCGG-UHFFFAOYSA-N
XLogP3.97
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-1-(1,3-benzothiazol-2-yl)-3-methylbutan-1-one
CID 10331599
(Z)-2-(1,3-benzothiazol-2-yl)-4-chloro-3-hydroxypent-2-enenitrile
CID 135600385
1-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one
CID 100816307
[4-(1,3-benzothiazole-2-carbonyl)phenyl] acetate
CID 22373846
2-[1-[2-(1,3-benzothiazol-2-yl)propyldisulfanyl]propan-2-yl]-1,3-benzothiazole
CID 139653481
2-(1,3-benzothiazol-2-yl)prop-2-enoic acid;methylimino(oxo)methane
CID 175336152
1-(1,3-benzothiazol-2-yl)-3-ethylpentan-1-one
CID 43166671
2-(1,3-benzothiazol-2-yl)-2-hydroxyiminoacetonitrile
CID 686137
2-[(Z)-2-chloro-1,2-difluoroethenyl]-1,3-benzothiazole
CID 23235042
N-hydroxy-1,3-benzothiazole-2-carboximidoyl chloride
CID 137226109
(2R,3R)-3-(1,3-benzothiazol-2-yl)butan-2-ol
CID 95030552
1-(1,3-benzothiazol-2-yl)pentan-1-one;formaldehyde
CID 143934756

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbut-1-en-2-yl)-1,3-benzothiazole?
The IUPAC name of 2-(3-methylbut-1-en-2-yl)-1,3-benzothiazole (CID 163918945) is 2-(3-methylbut-1-en-2-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-(3-methylbut-1-en-2-yl)-1,3-benzothiazole?
The canonical SMILES for 2-(3-methylbut-1-en-2-yl)-1,3-benzothiazole is C=C(c1nc2ccccc2s1)C(C)C.
What is the InChIKey of 2-(3-methylbut-1-en-2-yl)-1,3-benzothiazole?
The InChIKey is OZIQCMQDVUXCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NS/c1-8(2)9(3)12-13-10-6-4-5-7-11(10)14-12/h4-8H,3H2,1-2H3.
What are the key properties of 2-(3-methylbut-1-en-2-yl)-1,3-benzothiazole?
2-(3-methylbut-1-en-2-yl)-1,3-benzothiazole has a molecular weight of 203.31 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-1-en-2-yl)-1,3-benzothiazole is sourced from PubChem (CID 163918945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).