(Z)-N-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-[4-[(2Z)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-1,3-benzothiazol-3-yl]butyl]-1,3-benzothiazol-2-imine

C34H30N6S4+2 — CID 142180940

IUPAC(Z)-N-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-[4-[(2Z)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-1,3-benzothiazol-3-yl]butyl]-1,3-benzothiazol-2-imine
SMILESC[n+]1c(/N=c2\sc3ccccc3n2CCCCn2/c(=N/c3sc4ccccc4[n+]3C)sc3ccccc32)sc2ccccc21
InChIInChI=1S/C34H30N6S4/c1-37-23-13-3-7-17-27(23)41-31(37)35-33-39(25-15-5-9-19-29(25)43-33)21-11-12-22-40-26-16-6-10-20-30(26)44-34(40)36-32-38(2)24-14-4-8-18-28(24)42-32/h3-10,13-20H,11-12,21-22H2,1-2H3/q+2
InChIKeyZWZLVLMZMUPFKI-UHFFFAOYSA-N
MW650.92 g/mol
LogP7.74
Rot. Bonds7

About (Z)-N-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-[4-[(2Z)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-1,3-benzothiazol-3-yl]butyl]-1,3-benzothiazol-2-imine

(Z)-N-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-[4-[(2Z)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-1,3-benzothiazol-3-yl]butyl]-1,3-benzothiazol-2-imine (PubChem CID 142180940) has the molecular formula C34H30N6S4+2 and a molecular weight of 650.92 g/mol. Its IUPAC name is (Z)-N-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-[4-[(2Z)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-1,3-benzothiazol-3-yl]butyl]-1,3-benzothiazol-2-imine.

Molecular Properties

Compound Name(Z)-N-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-[4-[(2Z)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-1,3-benzothiazol-3-yl]butyl]-1,3-benzothiazol-2-imine
PubChem CID142180940
Molecular FormulaC34H30N6S4+2
Molecular Weight650.92 g/mol
Exact Mass650.14
IUPAC Name(Z)-N-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-[4-[(2Z)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-1,3-benzothiazol-3-yl]butyl]-1,3-benzothiazol-2-imine
SMILESC[n+]1c(/N=c2\sc3ccccc3n2CCCCn2/c(=N/c3sc4ccccc4[n+]3C)sc3ccccc32)sc2ccccc21
InChIInChI=1S/C34H30N6S4/c1-37-23-13-3-7-17-27(23)41-31(37)35-33-39(25-15-5-9-19-29(25)43-33)21-11-12-22-40-26-16-6-10-20-30(26)44-34(40)36-32-38(2)24-14-4-8-18-28(24)42-32/h3-10,13-20H,11-12,21-22H2,1-2H3/q+2
InChIKeyZWZLVLMZMUPFKI-UHFFFAOYSA-N
XLogP7.74
TPSA42.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.92
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (Z)-N-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-[4-[(2Z)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-1,3-benzothiazol-3-yl]butyl]-1,3-benzothiazol-2-imine 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 (Z)-N-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-[4-[(2Z)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-1,3-benzothiazol-3-yl]butyl]-1,3-benzothiazol-2-imine?
The IUPAC name of (Z)-N-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-[4-[(2Z)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-1,3-benzothiazol-3-yl]butyl]-1,3-benzothiazol-2-imine (CID 142180940) is (Z)-N-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-[4-[(2Z)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-1,3-benzothiazol-3-yl]butyl]-1,3-benzothiazol-2-imine.
What is the SMILES notation for (Z)-N-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-[4-[(2Z)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-1,3-benzothiazol-3-yl]butyl]-1,3-benzothiazol-2-imine?
The canonical SMILES for (Z)-N-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-[4-[(2Z)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-1,3-benzothiazol-3-yl]butyl]-1,3-benzothiazol-2-imine is C[n+]1c(/N=c2\sc3ccccc3n2CCCCn2/c(=N/c3sc4ccccc4[n+]3C)sc3ccccc32)sc2ccccc21.
What is the InChIKey of (Z)-N-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-[4-[(2Z)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-1,3-benzothiazol-3-yl]butyl]-1,3-benzothiazol-2-imine?
The InChIKey is ZWZLVLMZMUPFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N6S4/c1-37-23-13-3-7-17-27(23)41-31(37)35-33-39(25-15-5-9-19-29(25)43-33)21-11-12-22-40-26-16-6-10-20-30(26)44-34(40)36-32-38(2)24-14-4-8-18-28(24)42-32/h3-10,13-20H,11-12,21-22H2,1-2H3/q+2.
What are the key properties of (Z)-N-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-[4-[(2Z)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-1,3-benzothiazol-3-yl]butyl]-1,3-benzothiazol-2-imine?
(Z)-N-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-[4-[(2Z)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-1,3-benzothiazol-3-yl]butyl]-1,3-benzothiazol-2-imine has a molecular weight of 650.92 g/mol, XLogP of 7.74, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-[4-[(2Z)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-1,3-benzothiazol-3-yl]butyl]-1,3-benzothiazol-2-imine is sourced from PubChem (CID 142180940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).