4-[(1E,3E)-4-(1,3-benzothiazol-2-yl)buta-1,3-dienyl]-N,N-diiodoaniline

C17H12I2N2S — CID 163502609

IUPAC4-[(1E,3E)-4-(1,3-benzothiazol-2-yl)buta-1,3-dienyl]-N,N-diiodoaniline
SMILESIN(I)c1ccc(/C=C/C=C/c2nc3ccccc3s2)cc1
InChIInChI=1S/C17H12I2N2S/c18-21(19)14-11-9-13(10-12-14)5-1-4-8-17-20-15-6-2-3-7-16(15)22-17/h1-12H/b5-1+,8-4+
InChIKeyCWALLWLKGUUQTI-LZSLGQGWSA-N
MW530.17 g/mol
LogP6.53
Rot. Bonds4

About 4-[(1E,3E)-4-(1,3-benzothiazol-2-yl)buta-1,3-dienyl]-N,N-diiodoaniline

4-[(1E,3E)-4-(1,3-benzothiazol-2-yl)buta-1,3-dienyl]-N,N-diiodoaniline (PubChem CID 163502609) has the molecular formula C17H12I2N2S and a molecular weight of 530.17 g/mol. Its IUPAC name is 4-[(1E,3E)-4-(1,3-benzothiazol-2-yl)buta-1,3-dienyl]-N,N-diiodoaniline.

Molecular Properties

Compound Name4-[(1E,3E)-4-(1,3-benzothiazol-2-yl)buta-1,3-dienyl]-N,N-diiodoaniline
PubChem CID163502609
Molecular FormulaC17H12I2N2S
Molecular Weight530.17 g/mol
Exact Mass529.88
IUPAC Name4-[(1E,3E)-4-(1,3-benzothiazol-2-yl)buta-1,3-dienyl]-N,N-diiodoaniline
SMILESIN(I)c1ccc(/C=C/C=C/c2nc3ccccc3s2)cc1
InChIInChI=1S/C17H12I2N2S/c18-21(19)14-11-9-13(10-12-14)5-1-4-8-17-20-15-6-2-3-7-16(15)22-17/h1-12H/b5-1+,8-4+
InChIKeyCWALLWLKGUUQTI-LZSLGQGWSA-N
XLogP6.53
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.17
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(1,3-benzothiazol-2-yl)buta-1,3-dienyl]-N-methylaniline
CID 73097732
4-[(E)-2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]ethenyl]-N,N-diphenylaniline
CID 10896445
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;ethane
CID 90760249
2-[(1E)-buta-1,3-dienyl]-1,3-benzothiazole
CID 21425799
2-[(E)-2-(4-ethenylphenyl)ethenyl]-1,3-benzothiazole
CID 20727324
2-(4-pyridin-2-ylbuta-1,3-dienyl)-1,3-benzothiazole
CID 155776746
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-propylanilino]ethanol
CID 121278374
2-[(E)-2-methoxyethenyl]-1,3-benzothiazole
CID 90475649
2-[[4-[2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]methylidene]propanedinitrile
CID 71374813
2-[(E)-2-(4-azidophenyl)ethenyl]-1,3-benzothiazole
CID 71665743
2-[4-(4-aminophenyl)buta-1,3-dienyl]-1,3-benzothiazol-6-ol
CID 123964990
2-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]ethenyl]-2,5-dimethoxyphenyl]ethenyl]phenyl]ethenyl]-1,3-benzothiazole
CID 20727321

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E)-4-(1,3-benzothiazol-2-yl)buta-1,3-dienyl]-N,N-diiodoaniline?
The IUPAC name of 4-[(1E,3E)-4-(1,3-benzothiazol-2-yl)buta-1,3-dienyl]-N,N-diiodoaniline (CID 163502609) is 4-[(1E,3E)-4-(1,3-benzothiazol-2-yl)buta-1,3-dienyl]-N,N-diiodoaniline.
What is the SMILES notation for 4-[(1E,3E)-4-(1,3-benzothiazol-2-yl)buta-1,3-dienyl]-N,N-diiodoaniline?
The canonical SMILES for 4-[(1E,3E)-4-(1,3-benzothiazol-2-yl)buta-1,3-dienyl]-N,N-diiodoaniline is IN(I)c1ccc(/C=C/C=C/c2nc3ccccc3s2)cc1.
What is the InChIKey of 4-[(1E,3E)-4-(1,3-benzothiazol-2-yl)buta-1,3-dienyl]-N,N-diiodoaniline?
The InChIKey is CWALLWLKGUUQTI-LZSLGQGWSA-N. The full InChI is InChI=1S/C17H12I2N2S/c18-21(19)14-11-9-13(10-12-14)5-1-4-8-17-20-15-6-2-3-7-16(15)22-17/h1-12H/b5-1+,8-4+.
What are the key properties of 4-[(1E,3E)-4-(1,3-benzothiazol-2-yl)buta-1,3-dienyl]-N,N-diiodoaniline?
4-[(1E,3E)-4-(1,3-benzothiazol-2-yl)buta-1,3-dienyl]-N,N-diiodoaniline has a molecular weight of 530.17 g/mol, XLogP of 6.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3E)-4-(1,3-benzothiazol-2-yl)buta-1,3-dienyl]-N,N-diiodoaniline is sourced from PubChem (CID 163502609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).