4-(6-amino-7-iodo-1,3-benzothiazol-2-yl)phenol;7-iodo-2-(4-methoxyphenyl)-1,3-benzothiazol-6-amine;4-(7-methyl-1,3-benzothiazol-2-yl)aniline

C41H32I2N6O2S3 — CID 142942995

IUPAC4-(6-amino-7-iodo-1,3-benzothiazol-2-yl)phenol;7-iodo-2-(4-methoxyphenyl)-1,3-benzothiazol-6-amine;4-(7-methyl-1,3-benzothiazol-2-yl)aniline
SMILESCOc1ccc(-c2nc3ccc(N)c(I)c3s2)cc1.Cc1cccc2nc(-c3ccc(N)cc3)sc12.Nc1ccc2nc(-c3ccc(O)cc3)sc2c1I
InChIInChI=1S/C14H11IN2OS.C14H12N2S.C13H9IN2OS/c1-18-9-4-2-8(3-5-9)14-17-11-7-6-10(16)12(15)13(11)19-14;1-9-3-2-4-12-13(9)17-14(16-12)10-5-7-11(15)8-6-10;14-11-9(15)5-6-10-12(11)18-13(16-10)7-1-3-8(17)4-2-7/h2-7H,16H2,1H3;2-8H,15H2,1H3;1-6,17H,15H2
InChIKeyOAESUYPEYPNRNG-UHFFFAOYSA-N
MW990.76 g/mol
LogP11.87
Rot. Bonds4

About 4-(6-amino-7-iodo-1,3-benzothiazol-2-yl)phenol;7-iodo-2-(4-methoxyphenyl)-1,3-benzothiazol-6-amine;4-(7-methyl-1,3-benzothiazol-2-yl)aniline

4-(6-amino-7-iodo-1,3-benzothiazol-2-yl)phenol;7-iodo-2-(4-methoxyphenyl)-1,3-benzothiazol-6-amine;4-(7-methyl-1,3-benzothiazol-2-yl)aniline (PubChem CID 142942995) has the molecular formula C41H32I2N6O2S3 and a molecular weight of 990.76 g/mol. Its IUPAC name is 4-(6-amino-7-iodo-1,3-benzothiazol-2-yl)phenol;7-iodo-2-(4-methoxyphenyl)-1,3-benzothiazol-6-amine;4-(7-methyl-1,3-benzothiazol-2-yl)aniline.

Molecular Properties

Compound Name4-(6-amino-7-iodo-1,3-benzothiazol-2-yl)phenol;7-iodo-2-(4-methoxyphenyl)-1,3-benzothiazol-6-amine;4-(7-methyl-1,3-benzothiazol-2-yl)aniline
PubChem CID142942995
Molecular FormulaC41H32I2N6O2S3
Molecular Weight990.76 g/mol
Exact Mass989.98
IUPAC Name4-(6-amino-7-iodo-1,3-benzothiazol-2-yl)phenol;7-iodo-2-(4-methoxyphenyl)-1,3-benzothiazol-6-amine;4-(7-methyl-1,3-benzothiazol-2-yl)aniline
SMILESCOc1ccc(-c2nc3ccc(N)c(I)c3s2)cc1.Cc1cccc2nc(-c3ccc(N)cc3)sc12.Nc1ccc2nc(-c3ccc(O)cc3)sc2c1I
InChIInChI=1S/C14H11IN2OS.C14H12N2S.C13H9IN2OS/c1-18-9-4-2-8(3-5-9)14-17-11-7-6-10(16)12(15)13(11)19-14;1-9-3-2-4-12-13(9)17-14(16-12)10-5-7-11(15)8-6-10;14-11-9(15)5-6-10-12(11)18-13(16-10)7-1-3-8(17)4-2-7/h2-7H,16H2,1H3;2-8H,15H2,1H3;1-6,17H,15H2
InChIKeyOAESUYPEYPNRNG-UHFFFAOYSA-N
XLogP11.87
TPSA146.19 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500990.76
LogP ≤ 511.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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-amino-7-iodo-1,3-benzothiazol-2-yl)phenol;7-iodo-2-(4-methoxyphenyl)-1,3-benzothiazol-6-amine;4-(7-methyl-1,3-benzothiazol-2-yl)aniline?
The IUPAC name of 4-(6-amino-7-iodo-1,3-benzothiazol-2-yl)phenol;7-iodo-2-(4-methoxyphenyl)-1,3-benzothiazol-6-amine;4-(7-methyl-1,3-benzothiazol-2-yl)aniline (CID 142942995) is 4-(6-amino-7-iodo-1,3-benzothiazol-2-yl)phenol;7-iodo-2-(4-methoxyphenyl)-1,3-benzothiazol-6-amine;4-(7-methyl-1,3-benzothiazol-2-yl)aniline.
What is the SMILES notation for 4-(6-amino-7-iodo-1,3-benzothiazol-2-yl)phenol;7-iodo-2-(4-methoxyphenyl)-1,3-benzothiazol-6-amine;4-(7-methyl-1,3-benzothiazol-2-yl)aniline?
The canonical SMILES for 4-(6-amino-7-iodo-1,3-benzothiazol-2-yl)phenol;7-iodo-2-(4-methoxyphenyl)-1,3-benzothiazol-6-amine;4-(7-methyl-1,3-benzothiazol-2-yl)aniline is COc1ccc(-c2nc3ccc(N)c(I)c3s2)cc1.Cc1cccc2nc(-c3ccc(N)cc3)sc12.Nc1ccc2nc(-c3ccc(O)cc3)sc2c1I.
What is the InChIKey of 4-(6-amino-7-iodo-1,3-benzothiazol-2-yl)phenol;7-iodo-2-(4-methoxyphenyl)-1,3-benzothiazol-6-amine;4-(7-methyl-1,3-benzothiazol-2-yl)aniline?
The InChIKey is OAESUYPEYPNRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11IN2OS.C14H12N2S.C13H9IN2OS/c1-18-9-4-2-8(3-5-9)14-17-11-7-6-10(16)12(15)13(11)19-14;1-9-3-2-4-12-13(9)17-14(16-12)10-5-7-11(15)8-6-10;14-11-9(15)5-6-10-12(11)18-13(16-10)7-1-3-8(17)4-2-7/h2-7H,16H2,1H3;2-8H,15H2,1H3;1-6,17H,15H2.
What are the key properties of 4-(6-amino-7-iodo-1,3-benzothiazol-2-yl)phenol;7-iodo-2-(4-methoxyphenyl)-1,3-benzothiazol-6-amine;4-(7-methyl-1,3-benzothiazol-2-yl)aniline?
4-(6-amino-7-iodo-1,3-benzothiazol-2-yl)phenol;7-iodo-2-(4-methoxyphenyl)-1,3-benzothiazol-6-amine;4-(7-methyl-1,3-benzothiazol-2-yl)aniline has a molecular weight of 990.76 g/mol, XLogP of 11.87, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-7-iodo-1,3-benzothiazol-2-yl)phenol;7-iodo-2-(4-methoxyphenyl)-1,3-benzothiazol-6-amine;4-(7-methyl-1,3-benzothiazol-2-yl)aniline is sourced from PubChem (CID 142942995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).