4-(6-(123I)iodoimidazo[2,1-b][1,3]benzothiazol-2-yl)-N,N-dimethyl(123I)aniline

C17H14IN3S — CID 24756735

IUPAC4-(6-(123I)iodoimidazo[2,1-b][1,3]benzothiazol-2-yl)-N,N-dimethyl(123I)aniline
SMILESCN(C)c1ccc(-c2cn3c(n2)sc2cc([123I])ccc23)cc1
InChIInChI=1S/C17H14IN3S/c1-20(2)13-6-3-11(4-7-13)14-10-21-15-8-5-12(18)9-16(15)22-17(21)19-14/h3-10H,1-2H3/i18-4
InChIKeyQRMAMSGFRUQLON-GSLGWBAQSA-N
MW415.29 g/mol
LogP4.89
Rot. Bonds2

About 4-(6-(123I)iodoimidazo[2,1-b][1,3]benzothiazol-2-yl)-N,N-dimethyl(123I)aniline

4-(6-(123I)iodoimidazo[2,1-b][1,3]benzothiazol-2-yl)-N,N-dimethyl(123I)aniline (PubChem CID 24756735) has the molecular formula C17H14IN3S and a molecular weight of 415.29 g/mol. Its IUPAC name is 4-(6-(123I)iodoimidazo[2,1-b][1,3]benzothiazol-2-yl)-N,N-dimethyl(123I)aniline.

Molecular Properties

Compound Name4-(6-(123I)iodoimidazo[2,1-b][1,3]benzothiazol-2-yl)-N,N-dimethyl(123I)aniline
PubChem CID24756735
Molecular FormulaC17H14IN3S
Molecular Weight415.29 g/mol
Exact Mass415.00
IUPAC Name4-(6-(123I)iodoimidazo[2,1-b][1,3]benzothiazol-2-yl)-N,N-dimethyl(123I)aniline
SMILESCN(C)c1ccc(-c2cn3c(n2)sc2cc([123I])ccc23)cc1
InChIInChI=1S/C17H14IN3S/c1-20(2)13-6-3-11(4-7-13)14-10-21-15-8-5-12(18)9-16(15)22-17(21)19-14/h3-10H,1-2H3/i18-4
InChIKeyQRMAMSGFRUQLON-GSLGWBAQSA-N
XLogP4.89
TPSA20.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-(123I)iodoimidazo[2,1-b][1,3]benzothiazol-2-yl)-N,N-dimethyl(123I)aniline?
The IUPAC name of 4-(6-(123I)iodoimidazo[2,1-b][1,3]benzothiazol-2-yl)-N,N-dimethyl(123I)aniline (CID 24756735) is 4-(6-(123I)iodoimidazo[2,1-b][1,3]benzothiazol-2-yl)-N,N-dimethyl(123I)aniline.
What is the SMILES notation for 4-(6-(123I)iodoimidazo[2,1-b][1,3]benzothiazol-2-yl)-N,N-dimethyl(123I)aniline?
The canonical SMILES for 4-(6-(123I)iodoimidazo[2,1-b][1,3]benzothiazol-2-yl)-N,N-dimethyl(123I)aniline is CN(C)c1ccc(-c2cn3c(n2)sc2cc([123I])ccc23)cc1.
What is the InChIKey of 4-(6-(123I)iodoimidazo[2,1-b][1,3]benzothiazol-2-yl)-N,N-dimethyl(123I)aniline?
The InChIKey is QRMAMSGFRUQLON-GSLGWBAQSA-N. The full InChI is InChI=1S/C17H14IN3S/c1-20(2)13-6-3-11(4-7-13)14-10-21-15-8-5-12(18)9-16(15)22-17(21)19-14/h3-10H,1-2H3/i18-4.
What are the key properties of 4-(6-(123I)iodoimidazo[2,1-b][1,3]benzothiazol-2-yl)-N,N-dimethyl(123I)aniline?
4-(6-(123I)iodoimidazo[2,1-b][1,3]benzothiazol-2-yl)-N,N-dimethyl(123I)aniline has a molecular weight of 415.29 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-(123I)iodoimidazo[2,1-b][1,3]benzothiazol-2-yl)-N,N-dimethyl(123I)aniline is sourced from PubChem (CID 24756735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).