2-[(2Z,4Z)-3-methylhepta-2,4,6-trienyl]-4,5-dihydro-1,3-thiazole

C11H15NS — CID 88860328

IUPAC2-[(2Z,4Z)-3-methylhepta-2,4,6-trienyl]-4,5-dihydro-1,3-thiazole
SMILESC=C/C=C\C(C)=C/CC1=NCCS1
InChIInChI=1S/C11H15NS/c1-3-4-5-10(2)6-7-11-12-8-9-13-11/h3-6H,1,7-9H2,2H3/b5-4-,10-6-
InChIKeyBVGJQCMRGJQGKW-ARSRRCBKSA-N
MW193.31 g/mol
LogP3.21
Rot. Bonds4

About 2-[(2Z,4Z)-3-methylhepta-2,4,6-trienyl]-4,5-dihydro-1,3-thiazole

2-[(2Z,4Z)-3-methylhepta-2,4,6-trienyl]-4,5-dihydro-1,3-thiazole (PubChem CID 88860328) has the molecular formula C11H15NS and a molecular weight of 193.31 g/mol. Its IUPAC name is 2-[(2Z,4Z)-3-methylhepta-2,4,6-trienyl]-4,5-dihydro-1,3-thiazole.

Molecular Properties

Compound Name2-[(2Z,4Z)-3-methylhepta-2,4,6-trienyl]-4,5-dihydro-1,3-thiazole
PubChem CID88860328
Molecular FormulaC11H15NS
Molecular Weight193.31 g/mol
Exact Mass193.09
IUPAC Name2-[(2Z,4Z)-3-methylhepta-2,4,6-trienyl]-4,5-dihydro-1,3-thiazole
SMILESC=C/C=C\C(C)=C/CC1=NCCS1
InChIInChI=1S/C11H15NS/c1-3-4-5-10(2)6-7-11-12-8-9-13-11/h3-6H,1,7-9H2,2H3/b5-4-,10-6-
InChIKeyBVGJQCMRGJQGKW-ARSRRCBKSA-N
XLogP3.21
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.31
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 57865914
CID 57865914
CID 60099158
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CID 89834119
CID 89834119
CID 89834153
CID 89834153
CID 91379774
CID 91379774
CID 123268638
CID 123268638
CID 123368043
CID 123368043
CID 123529924
CID 123529924
CID 123540545
CID 123540545
CID 123936114
CID 123936114
CID 130183519
CID 130183519
CID 132001882
CID 132001882

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,4Z)-3-methylhepta-2,4,6-trienyl]-4,5-dihydro-1,3-thiazole?
The IUPAC name of 2-[(2Z,4Z)-3-methylhepta-2,4,6-trienyl]-4,5-dihydro-1,3-thiazole (CID 88860328) is 2-[(2Z,4Z)-3-methylhepta-2,4,6-trienyl]-4,5-dihydro-1,3-thiazole.
What is the SMILES notation for 2-[(2Z,4Z)-3-methylhepta-2,4,6-trienyl]-4,5-dihydro-1,3-thiazole?
The canonical SMILES for 2-[(2Z,4Z)-3-methylhepta-2,4,6-trienyl]-4,5-dihydro-1,3-thiazole is C=C/C=C\C(C)=C/CC1=NCCS1.
What is the InChIKey of 2-[(2Z,4Z)-3-methylhepta-2,4,6-trienyl]-4,5-dihydro-1,3-thiazole?
The InChIKey is BVGJQCMRGJQGKW-ARSRRCBKSA-N. The full InChI is InChI=1S/C11H15NS/c1-3-4-5-10(2)6-7-11-12-8-9-13-11/h3-6H,1,7-9H2,2H3/b5-4-,10-6-.
What are the key properties of 2-[(2Z,4Z)-3-methylhepta-2,4,6-trienyl]-4,5-dihydro-1,3-thiazole?
2-[(2Z,4Z)-3-methylhepta-2,4,6-trienyl]-4,5-dihydro-1,3-thiazole has a molecular weight of 193.31 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,4Z)-3-methylhepta-2,4,6-trienyl]-4,5-dihydro-1,3-thiazole is sourced from PubChem (CID 88860328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).