3-[(2E,4E)-5-hydroxy-6-methylhepta-2,4,6-trienyl]-1,3-benzothiazole-2-thione

C15H15NOS2 — CID 142192849

IUPAC3-[(2E,4E)-5-hydroxy-6-methylhepta-2,4,6-trienyl]-1,3-benzothiazole-2-thione
SMILESC=C(C)/C(O)=C\C=C\Cn1c(=S)sc2ccccc21
InChIInChI=1S/C15H15NOS2/c1-11(2)13(17)8-5-6-10-16-12-7-3-4-9-14(12)19-15(16)18/h3-9,17H,1,10H2,2H3/b6-5+,13-8+
InChIKeyQUIJTPCCPATPPQ-RJZLBLBSSA-N
MW289.43 g/mol
LogP5.01
Rot. Bonds4

About 3-[(2E,4E)-5-hydroxy-6-methylhepta-2,4,6-trienyl]-1,3-benzothiazole-2-thione

3-[(2E,4E)-5-hydroxy-6-methylhepta-2,4,6-trienyl]-1,3-benzothiazole-2-thione (PubChem CID 142192849) has the molecular formula C15H15NOS2 and a molecular weight of 289.43 g/mol. Its IUPAC name is 3-[(2E,4E)-5-hydroxy-6-methylhepta-2,4,6-trienyl]-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name3-[(2E,4E)-5-hydroxy-6-methylhepta-2,4,6-trienyl]-1,3-benzothiazole-2-thione
PubChem CID142192849
Molecular FormulaC15H15NOS2
Molecular Weight289.43 g/mol
Exact Mass289.06
IUPAC Name3-[(2E,4E)-5-hydroxy-6-methylhepta-2,4,6-trienyl]-1,3-benzothiazole-2-thione
SMILESC=C(C)/C(O)=C\C=C\Cn1c(=S)sc2ccccc21
InChIInChI=1S/C15H15NOS2/c1-11(2)13(17)8-5-6-10-16-12-7-3-4-9-14(12)19-15(16)18/h3-9,17H,1,10H2,2H3/b6-5+,13-8+
InChIKeyQUIJTPCCPATPPQ-RJZLBLBSSA-N
XLogP5.01
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.43
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[(2E,4E)-5-hydroxy-6-methylhepta-2,4,6-trienyl]-1,3-benzothiazole-2-thione 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

2-(2-sulfanylidene-1,3-benzothiazol-3-yl)acetaldehyde
CID 174646789
3-[(E)-3-(hydroxyamino)prop-2-enyl]-1,3-benzothiazole-2-thione
CID 2223619
3-ethyl-1,3-benzothiazole-2-thione
CID 597606
3-propyl-1,3-benzothiazole-2-thione
CID 12558451
3-[(4-hydroxy-3-methyl-5-prop-2-enylphenyl)methyl]-1,3-benzothiazole-2-thione
CID 19807509
3-[(2-hydroxy-4-pentadec-1-enylphenyl)methyl]-1,3-benzothiazole-2-thione
CID 57208465
3-[(4-hydroxyanilino)methyl]-1,3-benzothiazole-2-thione;dihydrochloride
CID 146050424
4-oxo-4-(2-sulfanylidene-1,3-benzothiazol-3-yl)butanoic acid
CID 676859
3-[(4-phenyldiazenylanilino)methyl]-1,3-benzothiazole-2-thione
CID 4593135
(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl 2-acetamido-4-methylsulfanylbutanoate
CID 17308889
acetic acid;3-hydroxy-1,3-benzothiazol-2-one
CID 162304255
N-[3-(2-oxopropyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 540636

Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4E)-5-hydroxy-6-methylhepta-2,4,6-trienyl]-1,3-benzothiazole-2-thione?
The IUPAC name of 3-[(2E,4E)-5-hydroxy-6-methylhepta-2,4,6-trienyl]-1,3-benzothiazole-2-thione (CID 142192849) is 3-[(2E,4E)-5-hydroxy-6-methylhepta-2,4,6-trienyl]-1,3-benzothiazole-2-thione.
What is the SMILES notation for 3-[(2E,4E)-5-hydroxy-6-methylhepta-2,4,6-trienyl]-1,3-benzothiazole-2-thione?
The canonical SMILES for 3-[(2E,4E)-5-hydroxy-6-methylhepta-2,4,6-trienyl]-1,3-benzothiazole-2-thione is C=C(C)/C(O)=C\C=C\Cn1c(=S)sc2ccccc21.
What is the InChIKey of 3-[(2E,4E)-5-hydroxy-6-methylhepta-2,4,6-trienyl]-1,3-benzothiazole-2-thione?
The InChIKey is QUIJTPCCPATPPQ-RJZLBLBSSA-N. The full InChI is InChI=1S/C15H15NOS2/c1-11(2)13(17)8-5-6-10-16-12-7-3-4-9-14(12)19-15(16)18/h3-9,17H,1,10H2,2H3/b6-5+,13-8+.
What are the key properties of 3-[(2E,4E)-5-hydroxy-6-methylhepta-2,4,6-trienyl]-1,3-benzothiazole-2-thione?
3-[(2E,4E)-5-hydroxy-6-methylhepta-2,4,6-trienyl]-1,3-benzothiazole-2-thione has a molecular weight of 289.43 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4E)-5-hydroxy-6-methylhepta-2,4,6-trienyl]-1,3-benzothiazole-2-thione is sourced from PubChem (CID 142192849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).