1-(1,3-benzothiazol-2-yl)pentan-1-one;formaldehyde

C13H15NO2S — CID 143934756

IUPAC1-(1,3-benzothiazol-2-yl)pentan-1-one;formaldehyde
SMILESC=O.CCCCC(=O)c1nc2ccccc2s1
InChIInChI=1S/C12H13NOS.CH2O/c1-2-3-7-10(14)12-13-9-6-4-5-8-11(9)15-12;1-2/h4-6,8H,2-3,7H2,1H3;1H2
InChIKeyNLGSKOJEDXPGPE-UHFFFAOYSA-N
MW249.34 g/mol
LogP3.48
Rot. Bonds4

About 1-(1,3-benzothiazol-2-yl)pentan-1-one;formaldehyde

1-(1,3-benzothiazol-2-yl)pentan-1-one;formaldehyde (PubChem CID 143934756) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)pentan-1-one;formaldehyde.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)pentan-1-one;formaldehyde
PubChem CID143934756
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC Name1-(1,3-benzothiazol-2-yl)pentan-1-one;formaldehyde
SMILESC=O.CCCCC(=O)c1nc2ccccc2s1
InChIInChI=1S/C12H13NOS.CH2O/c1-2-3-7-10(14)12-13-9-6-4-5-8-11(9)15-12;1-2/h4-6,8H,2-3,7H2,1H3;1H2
InChIKeyNLGSKOJEDXPGPE-UHFFFAOYSA-N
XLogP3.48
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzothiazol-2-yl)heptan-1-one
CID 166523778
1-(1,3-benzothiazol-2-yl)-3-ethylpentan-1-one
CID 43166671
1-(1,3-benzothiazol-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone
CID 104770850
1-(1,3-benzothiazol-2-yl)-2-(5-methylthiophen-2-yl)ethanone
CID 43235787
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;octadecanoic acid
CID 174976194
1,3-benzothiazole-2-carbonyl(propyl)carbamic acid
CID 71072086
1-(1,3-benzothiazol-2-yl)-2-(6-methyl-3-pyridinyl)ethanone
CID 113457171
(3S)-3-[3-(1,3-benzothiazol-2-yl)-3-oxopropyl]pyrrolidin-2-one
CID 170307610
1-(1,3-benzothiazol-2-yl)-3-(2-methylfuran-3-yl)propane-1,3-dione
CID 43321384
2-(3-methylbut-1-en-2-yl)-1,3-benzothiazole
CID 163918945
1-(1,3-benzothiazol-2-yl)-2,2,4,4-tetramethylpentan-1-one
CID 126704371
S-(1,3-benzothiazol-2-yl) N-octadecylcarbamothioate
CID 71368626

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)pentan-1-one;formaldehyde?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)pentan-1-one;formaldehyde (CID 143934756) is 1-(1,3-benzothiazol-2-yl)pentan-1-one;formaldehyde.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)pentan-1-one;formaldehyde?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)pentan-1-one;formaldehyde is C=O.CCCCC(=O)c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)pentan-1-one;formaldehyde?
The InChIKey is NLGSKOJEDXPGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS.CH2O/c1-2-3-7-10(14)12-13-9-6-4-5-8-11(9)15-12;1-2/h4-6,8H,2-3,7H2,1H3;1H2.
What are the key properties of 1-(1,3-benzothiazol-2-yl)pentan-1-one;formaldehyde?
1-(1,3-benzothiazol-2-yl)pentan-1-one;formaldehyde has a molecular weight of 249.34 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)pentan-1-one;formaldehyde is sourced from PubChem (CID 143934756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).