(4E)-4-(1,3-benzothiazol-2-ylimino)butan-2-one

C11H10N2OS — CID 21205395

IUPAC(4E)-4-(1,3-benzothiazol-2-ylimino)butan-2-one
SMILESCC(=O)C/C=N/c1nc2ccccc2s1
InChIInChI=1S/C11H10N2OS/c1-8(14)6-7-12-11-13-9-4-2-3-5-10(9)15-11/h2-5,7H,6H2,1H3/b12-7+
InChIKeyREVLBEIWLQIDBO-KPKJPENVSA-N
MW218.28 g/mol
LogP2.98
Rot. Bonds3

About (4E)-4-(1,3-benzothiazol-2-ylimino)butan-2-one

(4E)-4-(1,3-benzothiazol-2-ylimino)butan-2-one (PubChem CID 21205395) has the molecular formula C11H10N2OS and a molecular weight of 218.28 g/mol. Its IUPAC name is (4E)-4-(1,3-benzothiazol-2-ylimino)butan-2-one.

Molecular Properties

Compound Name(4E)-4-(1,3-benzothiazol-2-ylimino)butan-2-one
PubChem CID21205395
Molecular FormulaC11H10N2OS
Molecular Weight218.28 g/mol
Exact Mass218.05
IUPAC Name(4E)-4-(1,3-benzothiazol-2-ylimino)butan-2-one
SMILESCC(=O)C/C=N/c1nc2ccccc2s1
InChIInChI=1S/C11H10N2OS/c1-8(14)6-7-12-11-13-9-4-2-3-5-10(9)15-11/h2-5,7H,6H2,1H3/b12-7+
InChIKeyREVLBEIWLQIDBO-KPKJPENVSA-N
XLogP2.98
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-2-yl)ethanimine
CID 1083282
[4-[(E)-1,3-benzothiazol-2-yliminomethyl]phenyl] tetradecanoate
CID 177437063
1-(1,3-benzothiazol-2-yl)-1-hydroxyiminopropan-2-one
CID 135463874
4-(1,3-benzothiazol-2-yliminomethyl)-5-methyl-1,2-dihydropyrazol-3-one
CID 4859511
4-[(E)-1,3-benzothiazol-2-yliminomethyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 135608237
N-(1,3-benzothiazol-2-yl)-1-(2,6-dichlorophenyl)methanimine
CID 57169234
2-(1,3-benzothiazol-2-yliminomethyl)-4-nitrophenol
CID 584602
4-(1,3-benzothiazol-2-yliminomethyl)-2,6-ditert-butylphenol
CID 5047427
6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one
CID 43793990
acetic acid;1,3-benzothiazol-2-amine
CID 172786962
(E)-N-(1,3-benzothiazol-2-yl)-1-(furan-2-yl)methanimine
CID 14963060
(E)-N-(1,3-benzothiazol-2-yl)-1-(4-dodecoxyphenyl)methanimine
CID 177492082

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(1,3-benzothiazol-2-ylimino)butan-2-one?
The IUPAC name of (4E)-4-(1,3-benzothiazol-2-ylimino)butan-2-one (CID 21205395) is (4E)-4-(1,3-benzothiazol-2-ylimino)butan-2-one.
What is the SMILES notation for (4E)-4-(1,3-benzothiazol-2-ylimino)butan-2-one?
The canonical SMILES for (4E)-4-(1,3-benzothiazol-2-ylimino)butan-2-one is CC(=O)C/C=N/c1nc2ccccc2s1.
What is the InChIKey of (4E)-4-(1,3-benzothiazol-2-ylimino)butan-2-one?
The InChIKey is REVLBEIWLQIDBO-KPKJPENVSA-N. The full InChI is InChI=1S/C11H10N2OS/c1-8(14)6-7-12-11-13-9-4-2-3-5-10(9)15-11/h2-5,7H,6H2,1H3/b12-7+.
What are the key properties of (4E)-4-(1,3-benzothiazol-2-ylimino)butan-2-one?
(4E)-4-(1,3-benzothiazol-2-ylimino)butan-2-one has a molecular weight of 218.28 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(1,3-benzothiazol-2-ylimino)butan-2-one is sourced from PubChem (CID 21205395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).