(1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-one

C14H17NO2S — CID 759440

IUPAC(1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-one
SMILESCCC(=O)/C=C1\Sc2ccc(OC)cc2N1CC
InChIInChI=1S/C14H17NO2S/c1-4-10(16)8-14-15(5-2)12-9-11(17-3)6-7-13(12)18-14/h6-9H,4-5H2,1-3H3/b14-8-
InChIKeyOZFSIKFTRRUDES-ZSOIEALJSA-N
MW263.36 g/mol
LogP3.45
Rot. Bonds4

About (1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-one

(1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-one (PubChem CID 759440) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is (1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-one.

Molecular Properties

Compound Name(1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-one
PubChem CID759440
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name(1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-one
SMILESCCC(=O)/C=C1\Sc2ccc(OC)cc2N1CC
InChIInChI=1S/C14H17NO2S/c1-4-10(16)8-14-15(5-2)12-9-11(17-3)6-7-13(12)18-14/h6-9H,4-5H2,1-3H3/b14-8-
InChIKeyOZFSIKFTRRUDES-ZSOIEALJSA-N
XLogP3.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-one?
The IUPAC name of (1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-one (CID 759440) is (1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-one.
What is the SMILES notation for (1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-one?
The canonical SMILES for (1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-one is CCC(=O)/C=C1\Sc2ccc(OC)cc2N1CC.
What is the InChIKey of (1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-one?
The InChIKey is OZFSIKFTRRUDES-ZSOIEALJSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-4-10(16)8-14-15(5-2)12-9-11(17-3)6-7-13(12)18-14/h6-9H,4-5H2,1-3H3/b14-8-.
What are the key properties of (1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-one?
(1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-one has a molecular weight of 263.36 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-one is sourced from PubChem (CID 759440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).