ethane;3-[(2E,4Z)-hexa-2,4-dien-2-yl]-5-methyl-5H-cyclopenta[d][1,2]thiazole

C15H21NS — CID 142018361

IUPACethane;3-[(2E,4Z)-hexa-2,4-dien-2-yl]-5-methyl-5H-cyclopenta[d][1,2]thiazole
SMILESC/C=C\C=C(/C)c1nsc2c1=CC(C)C=2.CC
InChIInChI=1S/C13H15NS.C2H6/c1-4-5-6-10(3)13-11-7-9(2)8-12(11)15-14-13;1-2/h4-9H,1-3H3;1-2H3/b5-4-,10-6+;
InChIKeyAQELKMHLSYCIJG-CTCRGEBPSA-N
MW247.41 g/mol
LogP3.36
Rot. Bonds2

About ethane;3-[(2E,4Z)-hexa-2,4-dien-2-yl]-5-methyl-5H-cyclopenta[d][1,2]thiazole

ethane;3-[(2E,4Z)-hexa-2,4-dien-2-yl]-5-methyl-5H-cyclopenta[d][1,2]thiazole (PubChem CID 142018361) has the molecular formula C15H21NS and a molecular weight of 247.41 g/mol. Its IUPAC name is ethane;3-[(2E,4Z)-hexa-2,4-dien-2-yl]-5-methyl-5H-cyclopenta[d][1,2]thiazole.

Molecular Properties

Compound Nameethane;3-[(2E,4Z)-hexa-2,4-dien-2-yl]-5-methyl-5H-cyclopenta[d][1,2]thiazole
PubChem CID142018361
Molecular FormulaC15H21NS
Molecular Weight247.41 g/mol
Exact Mass247.14
IUPAC Nameethane;3-[(2E,4Z)-hexa-2,4-dien-2-yl]-5-methyl-5H-cyclopenta[d][1,2]thiazole
SMILESC/C=C\C=C(/C)c1nsc2c1=CC(C)C=2.CC
InChIInChI=1S/C13H15NS.C2H6/c1-4-5-6-10(3)13-11-7-9(2)8-12(11)15-14-13;1-2/h4-9H,1-3H3;1-2H3/b5-4-,10-6+;
InChIKeyAQELKMHLSYCIJG-CTCRGEBPSA-N
XLogP3.36
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.41
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;3-[(2E,4Z)-hexa-2,4-dien-2-yl]-5-methyl-5H-cyclopenta[d][1,2]thiazole?
The IUPAC name of ethane;3-[(2E,4Z)-hexa-2,4-dien-2-yl]-5-methyl-5H-cyclopenta[d][1,2]thiazole (CID 142018361) is ethane;3-[(2E,4Z)-hexa-2,4-dien-2-yl]-5-methyl-5H-cyclopenta[d][1,2]thiazole.
What is the SMILES notation for ethane;3-[(2E,4Z)-hexa-2,4-dien-2-yl]-5-methyl-5H-cyclopenta[d][1,2]thiazole?
The canonical SMILES for ethane;3-[(2E,4Z)-hexa-2,4-dien-2-yl]-5-methyl-5H-cyclopenta[d][1,2]thiazole is C/C=C\C=C(/C)c1nsc2c1=CC(C)C=2.CC.
What is the InChIKey of ethane;3-[(2E,4Z)-hexa-2,4-dien-2-yl]-5-methyl-5H-cyclopenta[d][1,2]thiazole?
The InChIKey is AQELKMHLSYCIJG-CTCRGEBPSA-N. The full InChI is InChI=1S/C13H15NS.C2H6/c1-4-5-6-10(3)13-11-7-9(2)8-12(11)15-14-13;1-2/h4-9H,1-3H3;1-2H3/b5-4-,10-6+;.
What are the key properties of ethane;3-[(2E,4Z)-hexa-2,4-dien-2-yl]-5-methyl-5H-cyclopenta[d][1,2]thiazole?
ethane;3-[(2E,4Z)-hexa-2,4-dien-2-yl]-5-methyl-5H-cyclopenta[d][1,2]thiazole has a molecular weight of 247.41 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[(2E,4Z)-hexa-2,4-dien-2-yl]-5-methyl-5H-cyclopenta[d][1,2]thiazole is sourced from PubChem (CID 142018361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).