(5E,6E)-5-[(Z)-but-2-enylidene]-2-ethenyl-6-ethylidene-4-methyl-3-[(Z)-prop-1-enyl]-1,4-thiazine

C16H21NS — CID 143764439

IUPAC(5E,6E)-5-[(Z)-but-2-enylidene]-2-ethenyl-6-ethylidene-4-methyl-3-[(Z)-prop-1-enyl]-1,4-thiazine
SMILESC=CC1=C(/C=C\C)N(C)C(=C/C=C\C)/C(=C\C)S1
InChIInChI=1S/C16H21NS/c1-6-10-12-14-16(9-4)18-15(8-3)13(11-7-2)17(14)5/h6-12H,3H2,1-2,4-5H3/b10-6-,11-7-,14-12+,16-9+
InChIKeyCAROWHJOPFHFPW-PYWPVIJCSA-N
MW259.42 g/mol
LogP5.00
Rot. Bonds3

About (5E,6E)-5-[(Z)-but-2-enylidene]-2-ethenyl-6-ethylidene-4-methyl-3-[(Z)-prop-1-enyl]-1,4-thiazine

(5E,6E)-5-[(Z)-but-2-enylidene]-2-ethenyl-6-ethylidene-4-methyl-3-[(Z)-prop-1-enyl]-1,4-thiazine (PubChem CID 143764439) has the molecular formula C16H21NS and a molecular weight of 259.42 g/mol. Its IUPAC name is (5E,6E)-5-[(Z)-but-2-enylidene]-2-ethenyl-6-ethylidene-4-methyl-3-[(Z)-prop-1-enyl]-1,4-thiazine.

Molecular Properties

Compound Name(5E,6E)-5-[(Z)-but-2-enylidene]-2-ethenyl-6-ethylidene-4-methyl-3-[(Z)-prop-1-enyl]-1,4-thiazine
PubChem CID143764439
Molecular FormulaC16H21NS
Molecular Weight259.42 g/mol
Exact Mass259.14
IUPAC Name(5E,6E)-5-[(Z)-but-2-enylidene]-2-ethenyl-6-ethylidene-4-methyl-3-[(Z)-prop-1-enyl]-1,4-thiazine
SMILESC=CC1=C(/C=C\C)N(C)C(=C/C=C\C)/C(=C\C)S1
InChIInChI=1S/C16H21NS/c1-6-10-12-14-16(9-4)18-15(8-3)13(11-7-2)17(14)5/h6-12H,3H2,1-2,4-5H3/b10-6-,11-7-,14-12+,16-9+
InChIKeyCAROWHJOPFHFPW-PYWPVIJCSA-N
XLogP5.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500259.42
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5E,6E)-5-[(Z)-but-2-enylidene]-2-ethenyl-6-ethylidene-4-methyl-3-[(Z)-prop-1-enyl]-1,4-thiazine?
The IUPAC name of (5E,6E)-5-[(Z)-but-2-enylidene]-2-ethenyl-6-ethylidene-4-methyl-3-[(Z)-prop-1-enyl]-1,4-thiazine (CID 143764439) is (5E,6E)-5-[(Z)-but-2-enylidene]-2-ethenyl-6-ethylidene-4-methyl-3-[(Z)-prop-1-enyl]-1,4-thiazine.
What is the SMILES notation for (5E,6E)-5-[(Z)-but-2-enylidene]-2-ethenyl-6-ethylidene-4-methyl-3-[(Z)-prop-1-enyl]-1,4-thiazine?
The canonical SMILES for (5E,6E)-5-[(Z)-but-2-enylidene]-2-ethenyl-6-ethylidene-4-methyl-3-[(Z)-prop-1-enyl]-1,4-thiazine is C=CC1=C(/C=C\C)N(C)C(=C/C=C\C)/C(=C\C)S1.
What is the InChIKey of (5E,6E)-5-[(Z)-but-2-enylidene]-2-ethenyl-6-ethylidene-4-methyl-3-[(Z)-prop-1-enyl]-1,4-thiazine?
The InChIKey is CAROWHJOPFHFPW-PYWPVIJCSA-N. The full InChI is InChI=1S/C16H21NS/c1-6-10-12-14-16(9-4)18-15(8-3)13(11-7-2)17(14)5/h6-12H,3H2,1-2,4-5H3/b10-6-,11-7-,14-12+,16-9+.
What are the key properties of (5E,6E)-5-[(Z)-but-2-enylidene]-2-ethenyl-6-ethylidene-4-methyl-3-[(Z)-prop-1-enyl]-1,4-thiazine?
(5E,6E)-5-[(Z)-but-2-enylidene]-2-ethenyl-6-ethylidene-4-methyl-3-[(Z)-prop-1-enyl]-1,4-thiazine has a molecular weight of 259.42 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,6E)-5-[(Z)-but-2-enylidene]-2-ethenyl-6-ethylidene-4-methyl-3-[(Z)-prop-1-enyl]-1,4-thiazine is sourced from PubChem (CID 143764439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).