4-[(2S,3E,5E)-4,5-dichlorohepta-3,5-dien-2-yl]-1,3-thiazole

C10H11Cl2NS — CID 163794224

IUPAC4-[(2S,3E,5E)-4,5-dichlorohepta-3,5-dien-2-yl]-1,3-thiazole
SMILESC/C=C(Cl)\C(Cl)=C/[C@H](C)c1cscn1
InChIInChI=1S/C10H11Cl2NS/c1-3-8(11)9(12)4-7(2)10-5-14-6-13-10/h3-7H,1-2H3/b8-3+,9-4+/t7-/m0/s1
InChIKeyMZKCOIGUOCFAMJ-LUKBHNTBSA-N
MW248.18 g/mol
LogP4.51
Rot. Bonds3

About 4-[(2S,3E,5E)-4,5-dichlorohepta-3,5-dien-2-yl]-1,3-thiazole

4-[(2S,3E,5E)-4,5-dichlorohepta-3,5-dien-2-yl]-1,3-thiazole (PubChem CID 163794224) has the molecular formula C10H11Cl2NS and a molecular weight of 248.18 g/mol. Its IUPAC name is 4-[(2S,3E,5E)-4,5-dichlorohepta-3,5-dien-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-[(2S,3E,5E)-4,5-dichlorohepta-3,5-dien-2-yl]-1,3-thiazole
PubChem CID163794224
Molecular FormulaC10H11Cl2NS
Molecular Weight248.18 g/mol
Exact Mass247.00
IUPAC Name4-[(2S,3E,5E)-4,5-dichlorohepta-3,5-dien-2-yl]-1,3-thiazole
SMILESC/C=C(Cl)\C(Cl)=C/[C@H](C)c1cscn1
InChIInChI=1S/C10H11Cl2NS/c1-3-8(11)9(12)4-7(2)10-5-14-6-13-10/h3-7H,1-2H3/b8-3+,9-4+/t7-/m0/s1
InChIKeyMZKCOIGUOCFAMJ-LUKBHNTBSA-N
XLogP4.51
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.18
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(2S,3E,5E)-4,5-dichlorohepta-3,5-dien-2-yl]-1,3-thiazole with MolForge

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Related Compounds

1,3-thiazol-4-ylmethanediol
CID 59870088
4-(3,3-dimethylbutan-2-yl)-1,3-thiazole
CID 58051737
(1S)-2-methyl-1-(1,3-thiazol-4-yl)propan-1-amine
CID 82416070
N-methyl-1-(1,3-thiazol-4-yl)ethanamine
CID 46784246
N-[1-(1,3-thiazol-4-yl)ethyl]propan-2-amine
CID 46784250
4-(3,3-dimethylbutan-2-yl)-1,3-thiazole;ethane;thiohydroxylamine
CID 143105883
(1S)-2,2,2-trifluoro-1-(1,3-thiazol-4-yl)ethanol
CID 131205899
methyl (2S)-2-[1-(1,3-thiazol-4-yl)ethylamino]propanoate
CID 104865936
N-[1-(1,3-thiazol-4-yl)ethyl]cyclopropanamine
CID 46784254
bis(1,3-thiazol-4-yl)methylhydrazine
CID 130679105
N-tert-butylsulfanyl-1-(1,3-thiazol-4-yl)ethanamine
CID 155231694
N-[2-fluoro-1-(1,3-thiazol-4-yl)ethyl]-2-methylpropan-1-amine
CID 83819523

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3E,5E)-4,5-dichlorohepta-3,5-dien-2-yl]-1,3-thiazole?
The IUPAC name of 4-[(2S,3E,5E)-4,5-dichlorohepta-3,5-dien-2-yl]-1,3-thiazole (CID 163794224) is 4-[(2S,3E,5E)-4,5-dichlorohepta-3,5-dien-2-yl]-1,3-thiazole.
What is the SMILES notation for 4-[(2S,3E,5E)-4,5-dichlorohepta-3,5-dien-2-yl]-1,3-thiazole?
The canonical SMILES for 4-[(2S,3E,5E)-4,5-dichlorohepta-3,5-dien-2-yl]-1,3-thiazole is C/C=C(Cl)\C(Cl)=C/[C@H](C)c1cscn1.
What is the InChIKey of 4-[(2S,3E,5E)-4,5-dichlorohepta-3,5-dien-2-yl]-1,3-thiazole?
The InChIKey is MZKCOIGUOCFAMJ-LUKBHNTBSA-N. The full InChI is InChI=1S/C10H11Cl2NS/c1-3-8(11)9(12)4-7(2)10-5-14-6-13-10/h3-7H,1-2H3/b8-3+,9-4+/t7-/m0/s1.
What are the key properties of 4-[(2S,3E,5E)-4,5-dichlorohepta-3,5-dien-2-yl]-1,3-thiazole?
4-[(2S,3E,5E)-4,5-dichlorohepta-3,5-dien-2-yl]-1,3-thiazole has a molecular weight of 248.18 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3E,5E)-4,5-dichlorohepta-3,5-dien-2-yl]-1,3-thiazole is sourced from PubChem (CID 163794224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).