2-(4-aminophenyl)-7-methyl-1,3-benzothiazol-6-ol;7-iodo-2-(4-methoxyphenyl)-1,3-benzothiazol-6-amine

C28H23IN4O2S2 — CID 142942975

IUPAC2-(4-aminophenyl)-7-methyl-1,3-benzothiazol-6-ol;7-iodo-2-(4-methoxyphenyl)-1,3-benzothiazol-6-amine
SMILESCOc1ccc(-c2nc3ccc(N)c(I)c3s2)cc1.Cc1c(O)ccc2nc(-c3ccc(N)cc3)sc12
InChIInChI=1S/C14H11IN2OS.C14H12N2OS/c1-18-9-4-2-8(3-5-9)14-17-11-7-6-10(16)12(15)13(11)19-14;1-8-12(17)7-6-11-13(8)18-14(16-11)9-2-4-10(15)5-3-9/h2-7H,16H2,1H3;2-7,17H,15H2,1H3
InChIKeyAKGYDIPVLYAYLA-UHFFFAOYSA-N
MW638.56 g/mol
LogP7.72
Rot. Bonds3

About 2-(4-aminophenyl)-7-methyl-1,3-benzothiazol-6-ol;7-iodo-2-(4-methoxyphenyl)-1,3-benzothiazol-6-amine

2-(4-aminophenyl)-7-methyl-1,3-benzothiazol-6-ol;7-iodo-2-(4-methoxyphenyl)-1,3-benzothiazol-6-amine (PubChem CID 142942975) has the molecular formula C28H23IN4O2S2 and a molecular weight of 638.56 g/mol. Its IUPAC name is 2-(4-aminophenyl)-7-methyl-1,3-benzothiazol-6-ol;7-iodo-2-(4-methoxyphenyl)-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-(4-aminophenyl)-7-methyl-1,3-benzothiazol-6-ol;7-iodo-2-(4-methoxyphenyl)-1,3-benzothiazol-6-amine
PubChem CID142942975
Molecular FormulaC28H23IN4O2S2
Molecular Weight638.56 g/mol
Exact Mass638.03
IUPAC Name2-(4-aminophenyl)-7-methyl-1,3-benzothiazol-6-ol;7-iodo-2-(4-methoxyphenyl)-1,3-benzothiazol-6-amine
SMILESCOc1ccc(-c2nc3ccc(N)c(I)c3s2)cc1.Cc1c(O)ccc2nc(-c3ccc(N)cc3)sc12
InChIInChI=1S/C14H11IN2OS.C14H12N2OS/c1-18-9-4-2-8(3-5-9)14-17-11-7-6-10(16)12(15)13(11)19-14;1-8-12(17)7-6-11-13(8)18-14(16-11)9-2-4-10(15)5-3-9/h2-7H,16H2,1H3;2-7,17H,15H2,1H3
InChIKeyAKGYDIPVLYAYLA-UHFFFAOYSA-N
XLogP7.72
TPSA107.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.56
LogP ≤ 57.72
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-7-methyl-1,3-benzothiazol-6-ol;7-iodo-2-(4-methoxyphenyl)-1,3-benzothiazol-6-amine?
The IUPAC name of 2-(4-aminophenyl)-7-methyl-1,3-benzothiazol-6-ol;7-iodo-2-(4-methoxyphenyl)-1,3-benzothiazol-6-amine (CID 142942975) is 2-(4-aminophenyl)-7-methyl-1,3-benzothiazol-6-ol;7-iodo-2-(4-methoxyphenyl)-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-(4-aminophenyl)-7-methyl-1,3-benzothiazol-6-ol;7-iodo-2-(4-methoxyphenyl)-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-(4-aminophenyl)-7-methyl-1,3-benzothiazol-6-ol;7-iodo-2-(4-methoxyphenyl)-1,3-benzothiazol-6-amine is COc1ccc(-c2nc3ccc(N)c(I)c3s2)cc1.Cc1c(O)ccc2nc(-c3ccc(N)cc3)sc12.
What is the InChIKey of 2-(4-aminophenyl)-7-methyl-1,3-benzothiazol-6-ol;7-iodo-2-(4-methoxyphenyl)-1,3-benzothiazol-6-amine?
The InChIKey is AKGYDIPVLYAYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11IN2OS.C14H12N2OS/c1-18-9-4-2-8(3-5-9)14-17-11-7-6-10(16)12(15)13(11)19-14;1-8-12(17)7-6-11-13(8)18-14(16-11)9-2-4-10(15)5-3-9/h2-7H,16H2,1H3;2-7,17H,15H2,1H3.
What are the key properties of 2-(4-aminophenyl)-7-methyl-1,3-benzothiazol-6-ol;7-iodo-2-(4-methoxyphenyl)-1,3-benzothiazol-6-amine?
2-(4-aminophenyl)-7-methyl-1,3-benzothiazol-6-ol;7-iodo-2-(4-methoxyphenyl)-1,3-benzothiazol-6-amine has a molecular weight of 638.56 g/mol, XLogP of 7.72, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-7-methyl-1,3-benzothiazol-6-ol;7-iodo-2-(4-methoxyphenyl)-1,3-benzothiazol-6-amine is sourced from PubChem (CID 142942975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).