4-[6-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-2-(125I)iodo(125I)aniline;4-[6-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-N-(111C)methylaniline

C41H27IN6S4 — CID 158607429

IUPAC4-[6-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-2-(125I)iodo(125I)aniline;4-[6-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-N-(111C)methylaniline
SMILESNc1ccc(-c2nc3ccc(-c4nc5ccccc5s4)cc3s2)cc1[125I].[11CH3]Nc1ccc(-c2nc3ccc(-c4nc5ccccc5s4)cc3s2)cc1
InChIInChI=1S/C21H15N3S2.C20H12IN3S2/c1-22-15-9-6-13(7-10-15)20-24-17-11-8-14(12-19(17)26-20)21-23-16-4-2-3-5-18(16)25-21;21-13-9-11(5-7-14(13)22)19-24-16-8-6-12(10-18(16)26-19)20-23-15-3-1-2-4-17(15)25-20/h2-12,22H,1H3;1-10H,22H2/i1-1;21-2
InChIKeyHWKHDGUMJVZNHO-RAURJMHQSA-N
MW855.88 g/mol
LogP12.71
Rot. Bonds5

About 4-[6-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-2-(125I)iodo(125I)aniline;4-[6-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-N-(111C)methylaniline

4-[6-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-2-(125I)iodo(125I)aniline;4-[6-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-N-(111C)methylaniline (PubChem CID 158607429) has the molecular formula C41H27IN6S4 and a molecular weight of 855.88 g/mol. Its IUPAC name is 4-[6-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-2-(125I)iodo(125I)aniline;4-[6-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-N-(111C)methylaniline.

Molecular Properties

Compound Name4-[6-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-2-(125I)iodo(125I)aniline;4-[6-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-N-(111C)methylaniline
PubChem CID158607429
Molecular FormulaC41H27IN6S4
Molecular Weight855.88 g/mol
Exact Mass855.03
IUPAC Name4-[6-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-2-(125I)iodo(125I)aniline;4-[6-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-N-(111C)methylaniline
SMILESNc1ccc(-c2nc3ccc(-c4nc5ccccc5s4)cc3s2)cc1[125I].[11CH3]Nc1ccc(-c2nc3ccc(-c4nc5ccccc5s4)cc3s2)cc1
InChIInChI=1S/C21H15N3S2.C20H12IN3S2/c1-22-15-9-6-13(7-10-15)20-24-17-11-8-14(12-19(17)26-20)21-23-16-4-2-3-5-18(16)25-21;21-13-9-11(5-7-14(13)22)19-24-16-8-6-12(10-18(16)26-19)20-23-15-3-1-2-4-17(15)25-20/h2-12,22H,1H3;1-10H,22H2/i1-1;21-2
InChIKeyHWKHDGUMJVZNHO-RAURJMHQSA-N
XLogP12.71
TPSA89.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.88
LogP ≤ 512.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-2-(125I)iodo(125I)aniline;4-[6-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-N-(111C)methylaniline?
The IUPAC name of 4-[6-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-2-(125I)iodo(125I)aniline;4-[6-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-N-(111C)methylaniline (CID 158607429) is 4-[6-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-2-(125I)iodo(125I)aniline;4-[6-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-N-(111C)methylaniline.
What is the SMILES notation for 4-[6-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-2-(125I)iodo(125I)aniline;4-[6-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-N-(111C)methylaniline?
The canonical SMILES for 4-[6-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-2-(125I)iodo(125I)aniline;4-[6-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-N-(111C)methylaniline is Nc1ccc(-c2nc3ccc(-c4nc5ccccc5s4)cc3s2)cc1[125I].[11CH3]Nc1ccc(-c2nc3ccc(-c4nc5ccccc5s4)cc3s2)cc1.
What is the InChIKey of 4-[6-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-2-(125I)iodo(125I)aniline;4-[6-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-N-(111C)methylaniline?
The InChIKey is HWKHDGUMJVZNHO-RAURJMHQSA-N. The full InChI is InChI=1S/C21H15N3S2.C20H12IN3S2/c1-22-15-9-6-13(7-10-15)20-24-17-11-8-14(12-19(17)26-20)21-23-16-4-2-3-5-18(16)25-21;21-13-9-11(5-7-14(13)22)19-24-16-8-6-12(10-18(16)26-19)20-23-15-3-1-2-4-17(15)25-20/h2-12,22H,1H3;1-10H,22H2/i1-1;21-2.
What are the key properties of 4-[6-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-2-(125I)iodo(125I)aniline;4-[6-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-N-(111C)methylaniline?
4-[6-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-2-(125I)iodo(125I)aniline;4-[6-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-N-(111C)methylaniline has a molecular weight of 855.88 g/mol, XLogP of 12.71, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-2-(125I)iodo(125I)aniline;4-[6-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-N-(111C)methylaniline is sourced from PubChem (CID 158607429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).