ethane;(6Z)-3-ethenyl-2-methylidene-6-[(2Z)-2-methylpenta-2,4-dienylidene]-5-(4-methylpiperazin-1-yl)-1,3-thiazepine

C21H33N3S — CID 142111875

IUPACethane;(6Z)-3-ethenyl-2-methylidene-6-[(2Z)-2-methylpenta-2,4-dienylidene]-5-(4-methylpiperazin-1-yl)-1,3-thiazepine
SMILESC=C/C=C(C)\C=C1/CSC(=C)N(C=C)C=C1N1CCN(C)CC1.CC
InChIInChI=1S/C19H27N3S.C2H6/c1-6-8-16(3)13-18-15-23-17(4)21(7-2)14-19(18)22-11-9-20(5)10-12-22;1-2/h6-8,13-14H,1-2,4,9-12,15H2,3,5H3;1-2H3/b16-8-,18-13+;
InChIKeyQYRWXSFQRFAQOV-YCQLHMLNSA-N
MW359.58 g/mol
LogP4.82
Rot. Bonds4

About ethane;(6Z)-3-ethenyl-2-methylidene-6-[(2Z)-2-methylpenta-2,4-dienylidene]-5-(4-methylpiperazin-1-yl)-1,3-thiazepine

ethane;(6Z)-3-ethenyl-2-methylidene-6-[(2Z)-2-methylpenta-2,4-dienylidene]-5-(4-methylpiperazin-1-yl)-1,3-thiazepine (PubChem CID 142111875) has the molecular formula C21H33N3S and a molecular weight of 359.58 g/mol. Its IUPAC name is ethane;(6Z)-3-ethenyl-2-methylidene-6-[(2Z)-2-methylpenta-2,4-dienylidene]-5-(4-methylpiperazin-1-yl)-1,3-thiazepine.

Molecular Properties

Compound Nameethane;(6Z)-3-ethenyl-2-methylidene-6-[(2Z)-2-methylpenta-2,4-dienylidene]-5-(4-methylpiperazin-1-yl)-1,3-thiazepine
PubChem CID142111875
Molecular FormulaC21H33N3S
Molecular Weight359.58 g/mol
Exact Mass359.24
IUPAC Nameethane;(6Z)-3-ethenyl-2-methylidene-6-[(2Z)-2-methylpenta-2,4-dienylidene]-5-(4-methylpiperazin-1-yl)-1,3-thiazepine
SMILESC=C/C=C(C)\C=C1/CSC(=C)N(C=C)C=C1N1CCN(C)CC1.CC
InChIInChI=1S/C19H27N3S.C2H6/c1-6-8-16(3)13-18-15-23-17(4)21(7-2)14-19(18)22-11-9-20(5)10-12-22;1-2/h6-8,13-14H,1-2,4,9-12,15H2,3,5H3;1-2H3/b16-8-,18-13+;
InChIKeyQYRWXSFQRFAQOV-YCQLHMLNSA-N
XLogP4.82
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.58
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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;(6Z)-3-ethenyl-2-methylidene-6-[(2Z)-2-methylpenta-2,4-dienylidene]-5-(4-methylpiperazin-1-yl)-1,3-thiazepine?
The IUPAC name of ethane;(6Z)-3-ethenyl-2-methylidene-6-[(2Z)-2-methylpenta-2,4-dienylidene]-5-(4-methylpiperazin-1-yl)-1,3-thiazepine (CID 142111875) is ethane;(6Z)-3-ethenyl-2-methylidene-6-[(2Z)-2-methylpenta-2,4-dienylidene]-5-(4-methylpiperazin-1-yl)-1,3-thiazepine.
What is the SMILES notation for ethane;(6Z)-3-ethenyl-2-methylidene-6-[(2Z)-2-methylpenta-2,4-dienylidene]-5-(4-methylpiperazin-1-yl)-1,3-thiazepine?
The canonical SMILES for ethane;(6Z)-3-ethenyl-2-methylidene-6-[(2Z)-2-methylpenta-2,4-dienylidene]-5-(4-methylpiperazin-1-yl)-1,3-thiazepine is C=C/C=C(C)\C=C1/CSC(=C)N(C=C)C=C1N1CCN(C)CC1.CC.
What is the InChIKey of ethane;(6Z)-3-ethenyl-2-methylidene-6-[(2Z)-2-methylpenta-2,4-dienylidene]-5-(4-methylpiperazin-1-yl)-1,3-thiazepine?
The InChIKey is QYRWXSFQRFAQOV-YCQLHMLNSA-N. The full InChI is InChI=1S/C19H27N3S.C2H6/c1-6-8-16(3)13-18-15-23-17(4)21(7-2)14-19(18)22-11-9-20(5)10-12-22;1-2/h6-8,13-14H,1-2,4,9-12,15H2,3,5H3;1-2H3/b16-8-,18-13+;.
What are the key properties of ethane;(6Z)-3-ethenyl-2-methylidene-6-[(2Z)-2-methylpenta-2,4-dienylidene]-5-(4-methylpiperazin-1-yl)-1,3-thiazepine?
ethane;(6Z)-3-ethenyl-2-methylidene-6-[(2Z)-2-methylpenta-2,4-dienylidene]-5-(4-methylpiperazin-1-yl)-1,3-thiazepine has a molecular weight of 359.58 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(6Z)-3-ethenyl-2-methylidene-6-[(2Z)-2-methylpenta-2,4-dienylidene]-5-(4-methylpiperazin-1-yl)-1,3-thiazepine is sourced from PubChem (CID 142111875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).