2-iodo-4-(6-methoxy-1,3-benzothiazol-2-yl)aniline;4-(6-methoxy-1,3-benzothiazol-2-yl)aniline

C28H23IN4O2S2 — CID 160555222

IUPAC2-iodo-4-(6-methoxy-1,3-benzothiazol-2-yl)aniline;4-(6-methoxy-1,3-benzothiazol-2-yl)aniline
SMILESCOc1ccc2nc(-c3ccc(N)c(I)c3)sc2c1.COc1ccc2nc(-c3ccc(N)cc3)sc2c1
InChIInChI=1S/C14H11IN2OS.C14H12N2OS/c1-18-9-3-5-12-13(7-9)19-14(17-12)8-2-4-11(16)10(15)6-8;1-17-11-6-7-12-13(8-11)18-14(16-12)9-2-4-10(15)5-3-9/h2-7H,16H2,1H3;2-8H,15H2,1H3
InChIKeyQYPCEDOFHDXBLM-UHFFFAOYSA-N
MW638.56 g/mol
LogP7.71
Rot. Bonds4

About 2-iodo-4-(6-methoxy-1,3-benzothiazol-2-yl)aniline;4-(6-methoxy-1,3-benzothiazol-2-yl)aniline

2-iodo-4-(6-methoxy-1,3-benzothiazol-2-yl)aniline;4-(6-methoxy-1,3-benzothiazol-2-yl)aniline (PubChem CID 160555222) has the molecular formula C28H23IN4O2S2 and a molecular weight of 638.56 g/mol. Its IUPAC name is 2-iodo-4-(6-methoxy-1,3-benzothiazol-2-yl)aniline;4-(6-methoxy-1,3-benzothiazol-2-yl)aniline.

Molecular Properties

Compound Name2-iodo-4-(6-methoxy-1,3-benzothiazol-2-yl)aniline;4-(6-methoxy-1,3-benzothiazol-2-yl)aniline
PubChem CID160555222
Molecular FormulaC28H23IN4O2S2
Molecular Weight638.56 g/mol
Exact Mass638.03
IUPAC Name2-iodo-4-(6-methoxy-1,3-benzothiazol-2-yl)aniline;4-(6-methoxy-1,3-benzothiazol-2-yl)aniline
SMILESCOc1ccc2nc(-c3ccc(N)c(I)c3)sc2c1.COc1ccc2nc(-c3ccc(N)cc3)sc2c1
InChIInChI=1S/C14H11IN2OS.C14H12N2OS/c1-18-9-3-5-12-13(7-9)19-14(17-12)8-2-4-11(16)10(15)6-8;1-17-11-6-7-12-13(8-11)18-14(16-12)9-2-4-10(15)5-3-9/h2-7H,16H2,1H3;2-8H,15H2,1H3
InChIKeyQYPCEDOFHDXBLM-UHFFFAOYSA-N
XLogP7.71
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.56
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(4-tert-butylphenyl)-6-methoxy-1,3-benzothiazole
CID 101474681
[2-(4-aminophenyl)-1,3-benzothiazol-6-yl] acetate
CID 58960450
2,6-dichloro-4-(6-methoxy-1,3-benzothiazol-2-yl)aniline
CID 82830716
4-iodo-2-(6-methoxy-1,3-benzothiazol-2-yl)aniline
CID 79512098
6-methoxy-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 11255311
5-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidin-2-amine
CID 24804069
2-(4-methoxyphenyl)-6-methyl-1,3-benzothiazole
CID 12939261
2-[4-(4-ethoxyphenyl)phenyl]-6-methoxy-1,3-benzothiazole
CID 146253203
6-methoxy-2-[4-[10-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole
CID 22960185
2,6-bis(4-methoxyphenyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazole
CID 58983612
6-methoxy-2-(3-methylphenyl)-1,3-benzothiazole
CID 25232186
4-fluoro-3-(6-methoxy-1,3-benzothiazol-2-yl)aniline
CID 79511099

Frequently Asked Questions

What is the IUPAC name of 2-iodo-4-(6-methoxy-1,3-benzothiazol-2-yl)aniline;4-(6-methoxy-1,3-benzothiazol-2-yl)aniline?
The IUPAC name of 2-iodo-4-(6-methoxy-1,3-benzothiazol-2-yl)aniline;4-(6-methoxy-1,3-benzothiazol-2-yl)aniline (CID 160555222) is 2-iodo-4-(6-methoxy-1,3-benzothiazol-2-yl)aniline;4-(6-methoxy-1,3-benzothiazol-2-yl)aniline.
What is the SMILES notation for 2-iodo-4-(6-methoxy-1,3-benzothiazol-2-yl)aniline;4-(6-methoxy-1,3-benzothiazol-2-yl)aniline?
The canonical SMILES for 2-iodo-4-(6-methoxy-1,3-benzothiazol-2-yl)aniline;4-(6-methoxy-1,3-benzothiazol-2-yl)aniline is COc1ccc2nc(-c3ccc(N)c(I)c3)sc2c1.COc1ccc2nc(-c3ccc(N)cc3)sc2c1.
What is the InChIKey of 2-iodo-4-(6-methoxy-1,3-benzothiazol-2-yl)aniline;4-(6-methoxy-1,3-benzothiazol-2-yl)aniline?
The InChIKey is QYPCEDOFHDXBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11IN2OS.C14H12N2OS/c1-18-9-3-5-12-13(7-9)19-14(17-12)8-2-4-11(16)10(15)6-8;1-17-11-6-7-12-13(8-11)18-14(16-12)9-2-4-10(15)5-3-9/h2-7H,16H2,1H3;2-8H,15H2,1H3.
What are the key properties of 2-iodo-4-(6-methoxy-1,3-benzothiazol-2-yl)aniline;4-(6-methoxy-1,3-benzothiazol-2-yl)aniline?
2-iodo-4-(6-methoxy-1,3-benzothiazol-2-yl)aniline;4-(6-methoxy-1,3-benzothiazol-2-yl)aniline has a molecular weight of 638.56 g/mol, XLogP of 7.71, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4-(6-methoxy-1,3-benzothiazol-2-yl)aniline;4-(6-methoxy-1,3-benzothiazol-2-yl)aniline is sourced from PubChem (CID 160555222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).