(2R,5R)-4,5-dimethyl-2-[(1E,3E)-octa-1,3-dienyl]-2,5-dihydro-1,3-thiazole

C13H21NS — CID 91750857

IUPAC(2R,5R)-4,5-dimethyl-2-[(1E,3E)-octa-1,3-dienyl]-2,5-dihydro-1,3-thiazole
SMILESCCCC/C=C/C=C/[C@@H]1N=C(C)[C@@H](C)S1
InChIInChI=1S/C13H21NS/c1-4-5-6-7-8-9-10-13-14-11(2)12(3)15-13/h7-10,12-13H,4-6H2,1-3H3/b8-7+,10-9+/t12-,13-/m1/s1
InChIKeyDLSYFVPFFOKHTD-JLXUPIONSA-N
MW223.38 g/mol
LogP4.21
Rot. Bonds5

About (2R,5R)-4,5-dimethyl-2-[(1E,3E)-octa-1,3-dienyl]-2,5-dihydro-1,3-thiazole

(2R,5R)-4,5-dimethyl-2-[(1E,3E)-octa-1,3-dienyl]-2,5-dihydro-1,3-thiazole (PubChem CID 91750857) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is (2R,5R)-4,5-dimethyl-2-[(1E,3E)-octa-1,3-dienyl]-2,5-dihydro-1,3-thiazole.

Molecular Properties

Compound Name(2R,5R)-4,5-dimethyl-2-[(1E,3E)-octa-1,3-dienyl]-2,5-dihydro-1,3-thiazole
PubChem CID91750857
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name(2R,5R)-4,5-dimethyl-2-[(1E,3E)-octa-1,3-dienyl]-2,5-dihydro-1,3-thiazole
SMILESCCCC/C=C/C=C/[C@@H]1N=C(C)[C@@H](C)S1
InChIInChI=1S/C13H21NS/c1-4-5-6-7-8-9-10-13-14-11(2)12(3)15-13/h7-10,12-13H,4-6H2,1-3H3/b8-7+,10-9+/t12-,13-/m1/s1
InChIKeyDLSYFVPFFOKHTD-JLXUPIONSA-N
XLogP4.21
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,5R)-4,5-dimethyl-2-[(1E,3E)-octa-1,3-dienyl]-2,5-dihydro-1,3-thiazole with MolForge

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Launch Full Analysis

Related Compounds

2-(1,3-Octadienyl)-4,5-dimethyl-3-thiazoline, cis
CID 91750856
4,5-Dimethyl-2-(1-octenyl)-3-thiazoline, cis
CID 91750865
4,5-Dimethyl-2-(1-octenyl)-3-thiazoline, trans
CID 91750866
2-Ethyl-3a,7a-dihydro-1,3-benzothiazole
CID 67561612
(5E)-4-ethyl-5-prop-2-enylidene-2H-1,3-thiazole
CID 123544736
(6E)-N-ethyl-6-(3-propan-2-ylsulfanylbut-3-en-2-ylidene)cyclohexa-2,4-dien-1-imine
CID 139572395
ethene;8-methyl-6,8-dihydro-2H-thieno[3,4-b]azepine
CID 142249207
2-Propyl-3a,7a-dihydro-1,3-benzothiazole
CID 143857172
(4Z)-N-ethyl-1-methylsulfanylhepta-4,6-dien-3-imine
CID 144752184
2-Tert-butyl-2,7a-dihydro-1,3-benzothiazole
CID 156073643
4-methyl-5-[(1Z,3E)-2-methylpenta-1,3-dienyl]-2-(prop-1-en-2-ylsulfanylmethyl)-3H-pyrrole
CID 166788724
8-methyl-6,8-dihydro-2H-thieno[3,4-b]azepine
CID 142249208

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-4,5-dimethyl-2-[(1E,3E)-octa-1,3-dienyl]-2,5-dihydro-1,3-thiazole?
The IUPAC name of (2R,5R)-4,5-dimethyl-2-[(1E,3E)-octa-1,3-dienyl]-2,5-dihydro-1,3-thiazole (CID 91750857) is (2R,5R)-4,5-dimethyl-2-[(1E,3E)-octa-1,3-dienyl]-2,5-dihydro-1,3-thiazole.
What is the SMILES notation for (2R,5R)-4,5-dimethyl-2-[(1E,3E)-octa-1,3-dienyl]-2,5-dihydro-1,3-thiazole?
The canonical SMILES for (2R,5R)-4,5-dimethyl-2-[(1E,3E)-octa-1,3-dienyl]-2,5-dihydro-1,3-thiazole is CCCC/C=C/C=C/[C@@H]1N=C(C)[C@@H](C)S1.
What is the InChIKey of (2R,5R)-4,5-dimethyl-2-[(1E,3E)-octa-1,3-dienyl]-2,5-dihydro-1,3-thiazole?
The InChIKey is DLSYFVPFFOKHTD-JLXUPIONSA-N. The full InChI is InChI=1S/C13H21NS/c1-4-5-6-7-8-9-10-13-14-11(2)12(3)15-13/h7-10,12-13H,4-6H2,1-3H3/b8-7+,10-9+/t12-,13-/m1/s1.
What are the key properties of (2R,5R)-4,5-dimethyl-2-[(1E,3E)-octa-1,3-dienyl]-2,5-dihydro-1,3-thiazole?
(2R,5R)-4,5-dimethyl-2-[(1E,3E)-octa-1,3-dienyl]-2,5-dihydro-1,3-thiazole has a molecular weight of 223.38 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-4,5-dimethyl-2-[(1E,3E)-octa-1,3-dienyl]-2,5-dihydro-1,3-thiazole is sourced from PubChem (CID 91750857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).