2-[7-(3H-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-10,10-dimethyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene

C26H25N2S2+ — CID 87555505

IUPAC2-[7-(3H-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-10,10-dimethyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene
SMILESCC1(C)Cc2cccc3sc(C=CC=CC=CC=C4Nc5ccccc5S4)[n+](c23)C1
InChIInChI=1S/C26H24N2S2/c1-26(2)17-19-11-10-14-22-25(19)28(18-26)24(30-22)16-7-5-3-4-6-15-23-27-20-12-8-9-13-21(20)29-23/h3-16H,17-18H2,1-2H3/p+1
InChIKeyFCUDBIKYUOJADE-UHFFFAOYSA-O
MW429.63 g/mol
LogP6.96
Rot. Bonds4

About 2-[7-(3H-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-10,10-dimethyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene

2-[7-(3H-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-10,10-dimethyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene (PubChem CID 87555505) has the molecular formula C26H25N2S2+ and a molecular weight of 429.63 g/mol. Its IUPAC name is 2-[7-(3H-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-10,10-dimethyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene.

Molecular Properties

Compound Name2-[7-(3H-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-10,10-dimethyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene
PubChem CID87555505
Molecular FormulaC26H25N2S2+
Molecular Weight429.63 g/mol
Exact Mass429.15
IUPAC Name2-[7-(3H-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-10,10-dimethyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene
SMILESCC1(C)Cc2cccc3sc(C=CC=CC=CC=C4Nc5ccccc5S4)[n+](c23)C1
InChIInChI=1S/C26H24N2S2/c1-26(2)17-19-11-10-14-22-25(19)28(18-26)24(30-22)16-7-5-3-4-6-15-23-27-20-12-8-9-13-21(20)29-23/h3-16H,17-18H2,1-2H3/p+1
InChIKeyFCUDBIKYUOJADE-UHFFFAOYSA-O
XLogP6.96
TPSA15.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.63
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[7-(3H-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-10,10-dimethyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene 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 2-[7-(3H-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-10,10-dimethyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene?
The IUPAC name of 2-[7-(3H-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-10,10-dimethyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene (CID 87555505) is 2-[7-(3H-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-10,10-dimethyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene.
What is the SMILES notation for 2-[7-(3H-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-10,10-dimethyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene?
The canonical SMILES for 2-[7-(3H-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-10,10-dimethyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene is CC1(C)Cc2cccc3sc(C=CC=CC=CC=C4Nc5ccccc5S4)[n+](c23)C1.
What is the InChIKey of 2-[7-(3H-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-10,10-dimethyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene?
The InChIKey is FCUDBIKYUOJADE-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H24N2S2/c1-26(2)17-19-11-10-14-22-25(19)28(18-26)24(30-22)16-7-5-3-4-6-15-23-27-20-12-8-9-13-21(20)29-23/h3-16H,17-18H2,1-2H3/p+1.
What are the key properties of 2-[7-(3H-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-10,10-dimethyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene?
2-[7-(3H-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-10,10-dimethyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene has a molecular weight of 429.63 g/mol, XLogP of 6.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(3H-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-10,10-dimethyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene is sourced from PubChem (CID 87555505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).