3-ethyl-2-[[4-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]chromen-2-yl]methylidene]-1,3-benzothiazole iodide

C31H27IN2OS2 — CID 78411015

IUPAC3-ethyl-2-[[4-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]chromen-2-yl]methylidene]-1,3-benzothiazole iodide
SMILESCCN1C(=CC2=CC(=CC=Cc3sc4ccccc4[n+]3CC)c3ccccc3O2)Sc2ccccc21.[I-]
InChIInChI=1S/C31H27N2OS2.HI/c1-3-32-25-14-6-9-17-28(25)35-30(32)19-11-12-22-20-23(34-27-16-8-5-13-24(22)27)21-31-33(4-2)26-15-7-10-18-29(26)36-31;/h5-21H,3-4H2,1-2H3;1H/q+1;/p-1
InChIKeyBZQQTOFURIQLHB-UHFFFAOYSA-M
MW634.61 g/mol
LogP5.06
Rot. Bonds5

About 3-ethyl-2-[[4-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]chromen-2-yl]methylidene]-1,3-benzothiazole iodide

3-ethyl-2-[[4-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]chromen-2-yl]methylidene]-1,3-benzothiazole iodide (PubChem CID 78411015) has the molecular formula C31H27IN2OS2 and a molecular weight of 634.61 g/mol. Its IUPAC name is 3-ethyl-2-[[4-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]chromen-2-yl]methylidene]-1,3-benzothiazole iodide.

Molecular Properties

Compound Name3-ethyl-2-[[4-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]chromen-2-yl]methylidene]-1,3-benzothiazole iodide
PubChem CID78411015
Molecular FormulaC31H27IN2OS2
Molecular Weight634.61 g/mol
Exact Mass634.06
IUPAC Name3-ethyl-2-[[4-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]chromen-2-yl]methylidene]-1,3-benzothiazole iodide
SMILESCCN1C(=CC2=CC(=CC=Cc3sc4ccccc4[n+]3CC)c3ccccc3O2)Sc2ccccc21.[I-]
InChIInChI=1S/C31H27N2OS2.HI/c1-3-32-25-14-6-9-17-28(25)35-30(32)19-11-12-22-20-23(34-27-16-8-5-13-24(22)27)21-31-33(4-2)26-15-7-10-18-29(26)36-31;/h5-21H,3-4H2,1-2H3;1H/q+1;/p-1
InChIKeyBZQQTOFURIQLHB-UHFFFAOYSA-M
XLogP5.06
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.61
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-ethyl-2-[[4-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]chromen-2-yl]methylidene]-1,3-benzothiazole iodide with MolForge

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Related Compounds

Coumarin 6
CID 100334
2-(2-Methoxyphenyl)benzothiazole
CID 95764
3-(2-Benzothiazolyl)coumarin
CID 395989
2-{4-[2-(Piperidin-1-yl)ethyl]phenoxy}-1,3-benzothiazole
CID 11427736
2-[4-(Piperidin-1-ylmethyl)phenoxy]-1,3-benzothiazole
CID 11472798
4-(6-Methoxybenzo[d]thiazol-2-yl)-N,N-dimethylaniline
CID 11129817
4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
CID 25210958
4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
CID 25210959
2-(2-Ethoxyphenyl)-1,3-benzothiazole
CID 95747
((R)-5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-[2-(2-methyl-benzothiazol-6-yl)-ethyl]-amine
CID 10500014
2-[1-(3-Phenoxypropyl)piperidin-4-yl]-1,3-benzothiazole
CID 17590403
4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 18830136

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[[4-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]chromen-2-yl]methylidene]-1,3-benzothiazole iodide?
The IUPAC name of 3-ethyl-2-[[4-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]chromen-2-yl]methylidene]-1,3-benzothiazole iodide (CID 78411015) is 3-ethyl-2-[[4-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]chromen-2-yl]methylidene]-1,3-benzothiazole iodide.
What is the SMILES notation for 3-ethyl-2-[[4-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]chromen-2-yl]methylidene]-1,3-benzothiazole iodide?
The canonical SMILES for 3-ethyl-2-[[4-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]chromen-2-yl]methylidene]-1,3-benzothiazole iodide is CCN1C(=CC2=CC(=CC=Cc3sc4ccccc4[n+]3CC)c3ccccc3O2)Sc2ccccc21.[I-].
What is the InChIKey of 3-ethyl-2-[[4-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]chromen-2-yl]methylidene]-1,3-benzothiazole iodide?
The InChIKey is BZQQTOFURIQLHB-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H27N2OS2.HI/c1-3-32-25-14-6-9-17-28(25)35-30(32)19-11-12-22-20-23(34-27-16-8-5-13-24(22)27)21-31-33(4-2)26-15-7-10-18-29(26)36-31;/h5-21H,3-4H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-ethyl-2-[[4-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]chromen-2-yl]methylidene]-1,3-benzothiazole iodide?
3-ethyl-2-[[4-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]chromen-2-yl]methylidene]-1,3-benzothiazole iodide has a molecular weight of 634.61 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[[4-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]chromen-2-yl]methylidene]-1,3-benzothiazole iodide is sourced from PubChem (CID 78411015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).