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

C19H27N3S — CID 142111876

IUPAC(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
InChIInChI=1S/C19H27N3S/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/h6-8,13-14H,1-2,4,9-12,15H2,3,5H3/b16-8-,18-13+
InChIKeyZQFHNFBKUXVUTJ-VWEIEBQISA-N
MW329.51 g/mol
LogP3.80
Rot. Bonds4

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

(6Z)-3-ethenyl-2-methylidene-6-[(2Z)-2-methylpenta-2,4-dienylidene]-5-(4-methylpiperazin-1-yl)-1,3-thiazepine (PubChem CID 142111876) has the molecular formula C19H27N3S and a molecular weight of 329.51 g/mol. Its IUPAC name is (6Z)-3-ethenyl-2-methylidene-6-[(2Z)-2-methylpenta-2,4-dienylidene]-5-(4-methylpiperazin-1-yl)-1,3-thiazepine.

Molecular Properties

Compound Name(6Z)-3-ethenyl-2-methylidene-6-[(2Z)-2-methylpenta-2,4-dienylidene]-5-(4-methylpiperazin-1-yl)-1,3-thiazepine
PubChem CID142111876
Molecular FormulaC19H27N3S
Molecular Weight329.51 g/mol
Exact Mass329.19
IUPAC Name(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
InChIInChI=1S/C19H27N3S/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/h6-8,13-14H,1-2,4,9-12,15H2,3,5H3/b16-8-,18-13+
InChIKeyZQFHNFBKUXVUTJ-VWEIEBQISA-N
XLogP3.80
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.51
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6Z)-3-ethenyl-2-methylidene-6-[(2Z)-2-methylpenta-2,4-dienylidene]-5-(4-methylpiperazin-1-yl)-1,3-thiazepine?
The IUPAC name of (6Z)-3-ethenyl-2-methylidene-6-[(2Z)-2-methylpenta-2,4-dienylidene]-5-(4-methylpiperazin-1-yl)-1,3-thiazepine (CID 142111876) is (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 (6Z)-3-ethenyl-2-methylidene-6-[(2Z)-2-methylpenta-2,4-dienylidene]-5-(4-methylpiperazin-1-yl)-1,3-thiazepine?
The canonical SMILES for (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.
What is the InChIKey of (6Z)-3-ethenyl-2-methylidene-6-[(2Z)-2-methylpenta-2,4-dienylidene]-5-(4-methylpiperazin-1-yl)-1,3-thiazepine?
The InChIKey is ZQFHNFBKUXVUTJ-VWEIEBQISA-N. The full InChI is InChI=1S/C19H27N3S/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/h6-8,13-14H,1-2,4,9-12,15H2,3,5H3/b16-8-,18-13+.
What are the key properties of (6Z)-3-ethenyl-2-methylidene-6-[(2Z)-2-methylpenta-2,4-dienylidene]-5-(4-methylpiperazin-1-yl)-1,3-thiazepine?
(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 329.51 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 142111876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).