(3E)-3-ethylidene-4-methyl-5-[(1Z,3E,5Z)-4-methylhepta-1,3,5-trienyl]-1,2-thiazole 1,1-dioxide

C14H19NO2S — CID 88941445

IUPAC(3E)-3-ethylidene-4-methyl-5-[(1Z,3E,5Z)-4-methylhepta-1,3,5-trienyl]-1,2-thiazole 1,1-dioxide
SMILESC/C=C\C(C)=C\C=C/C1=C(C)/C(=C\C)NS1(=O)=O
InChIInChI=1S/C14H19NO2S/c1-5-8-11(3)9-7-10-14-12(4)13(6-2)15-18(14,16)17/h5-10,15H,1-4H3/b8-5-,10-7-,11-9+,13-6+
InChIKeyNILSIBXGIYVXJJ-OHXMRVFOSA-N
MW265.38 g/mol
LogP3.18
Rot. Bonds3

About (3E)-3-ethylidene-4-methyl-5-[(1Z,3E,5Z)-4-methylhepta-1,3,5-trienyl]-1,2-thiazole 1,1-dioxide

(3E)-3-ethylidene-4-methyl-5-[(1Z,3E,5Z)-4-methylhepta-1,3,5-trienyl]-1,2-thiazole 1,1-dioxide (PubChem CID 88941445) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is (3E)-3-ethylidene-4-methyl-5-[(1Z,3E,5Z)-4-methylhepta-1,3,5-trienyl]-1,2-thiazole 1,1-dioxide.

Molecular Properties

Compound Name(3E)-3-ethylidene-4-methyl-5-[(1Z,3E,5Z)-4-methylhepta-1,3,5-trienyl]-1,2-thiazole 1,1-dioxide
PubChem CID88941445
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name(3E)-3-ethylidene-4-methyl-5-[(1Z,3E,5Z)-4-methylhepta-1,3,5-trienyl]-1,2-thiazole 1,1-dioxide
SMILESC/C=C\C(C)=C\C=C/C1=C(C)/C(=C\C)NS1(=O)=O
InChIInChI=1S/C14H19NO2S/c1-5-8-11(3)9-7-10-14-12(4)13(6-2)15-18(14,16)17/h5-10,15H,1-4H3/b8-5-,10-7-,11-9+,13-6+
InChIKeyNILSIBXGIYVXJJ-OHXMRVFOSA-N
XLogP3.18
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.18
H-Bond Donors ≤ 51
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 (3E)-3-ethylidene-4-methyl-5-[(1Z,3E,5Z)-4-methylhepta-1,3,5-trienyl]-1,2-thiazole 1,1-dioxide?
The IUPAC name of (3E)-3-ethylidene-4-methyl-5-[(1Z,3E,5Z)-4-methylhepta-1,3,5-trienyl]-1,2-thiazole 1,1-dioxide (CID 88941445) is (3E)-3-ethylidene-4-methyl-5-[(1Z,3E,5Z)-4-methylhepta-1,3,5-trienyl]-1,2-thiazole 1,1-dioxide.
What is the SMILES notation for (3E)-3-ethylidene-4-methyl-5-[(1Z,3E,5Z)-4-methylhepta-1,3,5-trienyl]-1,2-thiazole 1,1-dioxide?
The canonical SMILES for (3E)-3-ethylidene-4-methyl-5-[(1Z,3E,5Z)-4-methylhepta-1,3,5-trienyl]-1,2-thiazole 1,1-dioxide is C/C=C\C(C)=C\C=C/C1=C(C)/C(=C\C)NS1(=O)=O.
What is the InChIKey of (3E)-3-ethylidene-4-methyl-5-[(1Z,3E,5Z)-4-methylhepta-1,3,5-trienyl]-1,2-thiazole 1,1-dioxide?
The InChIKey is NILSIBXGIYVXJJ-OHXMRVFOSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-5-8-11(3)9-7-10-14-12(4)13(6-2)15-18(14,16)17/h5-10,15H,1-4H3/b8-5-,10-7-,11-9+,13-6+.
What are the key properties of (3E)-3-ethylidene-4-methyl-5-[(1Z,3E,5Z)-4-methylhepta-1,3,5-trienyl]-1,2-thiazole 1,1-dioxide?
(3E)-3-ethylidene-4-methyl-5-[(1Z,3E,5Z)-4-methylhepta-1,3,5-trienyl]-1,2-thiazole 1,1-dioxide has a molecular weight of 265.38 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-ethylidene-4-methyl-5-[(1Z,3E,5Z)-4-methylhepta-1,3,5-trienyl]-1,2-thiazole 1,1-dioxide is sourced from PubChem (CID 88941445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).