(E)-7-(1,3-benzothiazol-2-yl)-2,2-dimethylhept-6-en-3-one

C16H19NOS — CID 129059805

IUPAC(E)-7-(1,3-benzothiazol-2-yl)-2,2-dimethylhept-6-en-3-one
SMILESCC(C)(C)C(=O)CC/C=C/c1nc2ccccc2s1
InChIInChI=1S/C16H19NOS/c1-16(2,3)14(18)10-6-7-11-15-17-12-8-4-5-9-13(12)19-15/h4-5,7-9,11H,6,10H2,1-3H3/b11-7+
InChIKeyZEAIQBWRMQIZSO-YRNVUSSQSA-N
MW273.40 g/mol
LogP4.70
Rot. Bonds4

About (E)-7-(1,3-benzothiazol-2-yl)-2,2-dimethylhept-6-en-3-one

(E)-7-(1,3-benzothiazol-2-yl)-2,2-dimethylhept-6-en-3-one (PubChem CID 129059805) has the molecular formula C16H19NOS and a molecular weight of 273.40 g/mol. Its IUPAC name is (E)-7-(1,3-benzothiazol-2-yl)-2,2-dimethylhept-6-en-3-one.

Molecular Properties

Compound Name(E)-7-(1,3-benzothiazol-2-yl)-2,2-dimethylhept-6-en-3-one
PubChem CID129059805
Molecular FormulaC16H19NOS
Molecular Weight273.40 g/mol
Exact Mass273.12
IUPAC Name(E)-7-(1,3-benzothiazol-2-yl)-2,2-dimethylhept-6-en-3-one
SMILESCC(C)(C)C(=O)CC/C=C/c1nc2ccccc2s1
InChIInChI=1S/C16H19NOS/c1-16(2,3)14(18)10-6-7-11-15-17-12-8-4-5-9-13(12)19-15/h4-5,7-9,11H,6,10H2,1-3H3/b11-7+
InChIKeyZEAIQBWRMQIZSO-YRNVUSSQSA-N
XLogP4.70
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (E)-7-(1,3-benzothiazol-2-yl)-2,2-dimethylhept-6-en-3-one with MolForge

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

Launch Full Analysis

Related Compounds

(1E,5Z)-1-(1,3-benzothiazol-2-yl)-4-methylhepta-1,5-dien-4-ol
CID 143177403
N-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enyl]hydroxylamine
CID 142937013
(E)-3-(1,3-benzothiazol-2-yl)-N-(2-tert-butylphenyl)prop-2-enamide
CID 7920135
2-[(E)-2-methoxyethenyl]-1,3-benzothiazole
CID 90475649
2-[(1E)-buta-1,3-dienyl]-1,3-benzothiazole
CID 21425799
1-(1,3-benzothiazol-2-yl)-N-tert-butylmethanimine
CID 102287449
(E)-3-(1,3-benzothiazol-2-yl)-N,N-dibutylprop-2-enamide
CID 55598803
N-(1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide
CID 710830
(E)-3-(1,3-benzothiazol-2-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 134047382
2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenol
CID 135794308
3-(1,3-benzothiazol-2-yl)-N-(3-methylbutyl)prop-2-enamide
CID 4805937
[2-(4-tert-butylanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907545

Frequently Asked Questions

What is the IUPAC name of (E)-7-(1,3-benzothiazol-2-yl)-2,2-dimethylhept-6-en-3-one?
The IUPAC name of (E)-7-(1,3-benzothiazol-2-yl)-2,2-dimethylhept-6-en-3-one (CID 129059805) is (E)-7-(1,3-benzothiazol-2-yl)-2,2-dimethylhept-6-en-3-one.
What is the SMILES notation for (E)-7-(1,3-benzothiazol-2-yl)-2,2-dimethylhept-6-en-3-one?
The canonical SMILES for (E)-7-(1,3-benzothiazol-2-yl)-2,2-dimethylhept-6-en-3-one is CC(C)(C)C(=O)CC/C=C/c1nc2ccccc2s1.
What is the InChIKey of (E)-7-(1,3-benzothiazol-2-yl)-2,2-dimethylhept-6-en-3-one?
The InChIKey is ZEAIQBWRMQIZSO-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H19NOS/c1-16(2,3)14(18)10-6-7-11-15-17-12-8-4-5-9-13(12)19-15/h4-5,7-9,11H,6,10H2,1-3H3/b11-7+.
What are the key properties of (E)-7-(1,3-benzothiazol-2-yl)-2,2-dimethylhept-6-en-3-one?
(E)-7-(1,3-benzothiazol-2-yl)-2,2-dimethylhept-6-en-3-one has a molecular weight of 273.40 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-(1,3-benzothiazol-2-yl)-2,2-dimethylhept-6-en-3-one is sourced from PubChem (CID 129059805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).