2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazole

C18H29NS — CID 140625831

IUPAC2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazole
SMILESCCN1C(/C=C2/C=C(C)CC(C)C2)SC2CCCCC21
InChIInChI=1S/C18H29NS/c1-4-19-16-7-5-6-8-17(16)20-18(19)12-15-10-13(2)9-14(3)11-15/h10,12,14,16-18H,4-9,11H2,1-3H3/b15-12-
InChIKeyWBEMZHZRIBYFFU-QINSGFPZSA-N
MW291.50 g/mol
LogP4.99
Rot. Bonds2

About 2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazole

2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazole (PubChem CID 140625831) has the molecular formula C18H29NS and a molecular weight of 291.50 g/mol. Its IUPAC name is 2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazole
PubChem CID140625831
Molecular FormulaC18H29NS
Molecular Weight291.50 g/mol
Exact Mass291.20
IUPAC Name2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazole
SMILESCCN1C(/C=C2/C=C(C)CC(C)C2)SC2CCCCC21
InChIInChI=1S/C18H29NS/c1-4-19-16-7-5-6-8-17(16)20-18(19)12-15-10-13(2)9-14(3)11-15/h10,12,14,16-18H,4-9,11H2,1-3H3/b15-12-
InChIKeyWBEMZHZRIBYFFU-QINSGFPZSA-N
XLogP4.99
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.50
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazole with MolForge

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Launch Full Analysis

Related Compounds

(1Z,3E)-4-[(3E)-3-[(3-ethyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazol-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-N,N,2-trimethylbuta-1,3-dien-1-amine
CID 140623809
2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-3-ium
CID 140625830
8-(3-Methylbutan-2-ylsulfanyl)-2-(2-methylpropyl)-3,4,6,6a,10a,10b-hexahydropyrido[2,1-a]isoindole
CID 170130957
4-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-6-[(1Z)-1-[(1-ethylpyrrolidin-3-yl)methylsulfanyl]buta-1,3-dienyl]-5-methyl-1-(2-methylpropyl)-3,6-dihydro-2H-pyridine
CID 174310252
N-[(E)-2-[(3E)-3-[(E)-3-(3-ethyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylcyclohexanamine
CID 140623807

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazole?
The IUPAC name of 2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazole (CID 140625831) is 2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazole.
What is the SMILES notation for 2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazole?
The canonical SMILES for 2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazole is CCN1C(/C=C2/C=C(C)CC(C)C2)SC2CCCCC21.
What is the InChIKey of 2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazole?
The InChIKey is WBEMZHZRIBYFFU-QINSGFPZSA-N. The full InChI is InChI=1S/C18H29NS/c1-4-19-16-7-5-6-8-17(16)20-18(19)12-15-10-13(2)9-14(3)11-15/h10,12,14,16-18H,4-9,11H2,1-3H3/b15-12-.
What are the key properties of 2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazole?
2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazole has a molecular weight of 291.50 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazole is sourced from PubChem (CID 140625831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).