2-(1,3-benzothiazol-2-yl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanone

C14H13N3OS2 — CID 105118611

IUPAC2-(1,3-benzothiazol-2-yl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanone
SMILESCC(C)c1nnsc1C(=O)Cc1nc2ccccc2s1
InChIInChI=1S/C14H13N3OS2/c1-8(2)13-14(20-17-16-13)10(18)7-12-15-9-5-3-4-6-11(9)19-12/h3-6,8H,7H2,1-2H3
InChIKeyJHXUEUPLXOSPBW-UHFFFAOYSA-N
MW303.41 g/mol
LogP3.70
Rot. Bonds4

About 2-(1,3-benzothiazol-2-yl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanone

2-(1,3-benzothiazol-2-yl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanone (PubChem CID 105118611) has the molecular formula C14H13N3OS2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanone
PubChem CID105118611
Molecular FormulaC14H13N3OS2
Molecular Weight303.41 g/mol
Exact Mass303.05
IUPAC Name2-(1,3-benzothiazol-2-yl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanone
SMILESCC(C)c1nnsc1C(=O)Cc1nc2ccccc2s1
InChIInChI=1S/C14H13N3OS2/c1-8(2)13-14(20-17-16-13)10(18)7-12-15-9-5-3-4-6-11(9)19-12/h3-6,8H,7H2,1-2H3
InChIKeyJHXUEUPLXOSPBW-UHFFFAOYSA-N
XLogP3.70
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-hydroxybutan-2-one
CID 103451335
2-(1,3-benzothiazol-2-yl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine
CID 105169681
(2R)-2-amino-N-(1,3-benzothiazol-2-ylmethyl)propanamide;hydrochloride
CID 119269745
2-(4-chlorophenyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanone
CID 105078086
2-(1,3-benzothiazol-2-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 28934993
2-(1,3-benzothiazol-2-yl)-1-(4-ethylphenyl)ethanone
CID 28934966
N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119686710
2-(1,3-benzothiazol-2-yl)-N,N-dimethylacetamide
CID 66554003
4-(1,3-benzothiazol-2-yl)-2-methylbutanoic acid
CID 69373746
1-(1,3-benzothiazol-2-yl)-4,5,5-trimethylhexan-2-one
CID 55260522
1-(2-amino-5-methylphenyl)-2-(1,3-benzothiazol-2-yl)ethanone
CID 116581404
2-(1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)ethanone
CID 62276693

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanone (CID 105118611) is 2-(1,3-benzothiazol-2-yl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanone is CC(C)c1nnsc1C(=O)Cc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanone?
The InChIKey is JHXUEUPLXOSPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS2/c1-8(2)13-14(20-17-16-13)10(18)7-12-15-9-5-3-4-6-11(9)19-12/h3-6,8H,7H2,1-2H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanone?
2-(1,3-benzothiazol-2-yl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanone has a molecular weight of 303.41 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanone is sourced from PubChem (CID 105118611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).