2-[6-butyl-4-(4-iodophenyl)-1,3-benzothiazol-2-yl]naphthalen-1-ol

C27H22INOS — CID 138712469

IUPAC2-[6-butyl-4-(4-iodophenyl)-1,3-benzothiazol-2-yl]naphthalen-1-ol
SMILESCCCCc1cc(-c2ccc(I)cc2)c2nc(-c3ccc4ccccc4c3O)sc2c1
InChIInChI=1S/C27H22INOS/c1-2-3-6-17-15-23(19-9-12-20(28)13-10-19)25-24(16-17)31-27(29-25)22-14-11-18-7-4-5-8-21(18)26(22)30/h4-5,7-16,30H,2-3,6H2,1H3
InChIKeyBLGPLXFJKIPMMB-UHFFFAOYSA-N
MW535.45 g/mol
LogP8.44
Rot. Bonds5

About 2-[6-butyl-4-(4-iodophenyl)-1,3-benzothiazol-2-yl]naphthalen-1-ol

2-[6-butyl-4-(4-iodophenyl)-1,3-benzothiazol-2-yl]naphthalen-1-ol (PubChem CID 138712469) has the molecular formula C27H22INOS and a molecular weight of 535.45 g/mol. Its IUPAC name is 2-[6-butyl-4-(4-iodophenyl)-1,3-benzothiazol-2-yl]naphthalen-1-ol.

Molecular Properties

Compound Name2-[6-butyl-4-(4-iodophenyl)-1,3-benzothiazol-2-yl]naphthalen-1-ol
PubChem CID138712469
Molecular FormulaC27H22INOS
Molecular Weight535.45 g/mol
Exact Mass535.05
IUPAC Name2-[6-butyl-4-(4-iodophenyl)-1,3-benzothiazol-2-yl]naphthalen-1-ol
SMILESCCCCc1cc(-c2ccc(I)cc2)c2nc(-c3ccc4ccccc4c3O)sc2c1
InChIInChI=1S/C27H22INOS/c1-2-3-6-17-15-23(19-9-12-20(28)13-10-19)25-24(16-17)31-27(29-25)22-14-11-18-7-4-5-8-21(18)26(22)30/h4-5,7-16,30H,2-3,6H2,1H3
InChIKeyBLGPLXFJKIPMMB-UHFFFAOYSA-N
XLogP8.44
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.45
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-butyl-4-(4-iodophenyl)-1,3-benzothiazol-2-yl]naphthalen-1-ol?
The IUPAC name of 2-[6-butyl-4-(4-iodophenyl)-1,3-benzothiazol-2-yl]naphthalen-1-ol (CID 138712469) is 2-[6-butyl-4-(4-iodophenyl)-1,3-benzothiazol-2-yl]naphthalen-1-ol.
What is the SMILES notation for 2-[6-butyl-4-(4-iodophenyl)-1,3-benzothiazol-2-yl]naphthalen-1-ol?
The canonical SMILES for 2-[6-butyl-4-(4-iodophenyl)-1,3-benzothiazol-2-yl]naphthalen-1-ol is CCCCc1cc(-c2ccc(I)cc2)c2nc(-c3ccc4ccccc4c3O)sc2c1.
What is the InChIKey of 2-[6-butyl-4-(4-iodophenyl)-1,3-benzothiazol-2-yl]naphthalen-1-ol?
The InChIKey is BLGPLXFJKIPMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22INOS/c1-2-3-6-17-15-23(19-9-12-20(28)13-10-19)25-24(16-17)31-27(29-25)22-14-11-18-7-4-5-8-21(18)26(22)30/h4-5,7-16,30H,2-3,6H2,1H3.
What are the key properties of 2-[6-butyl-4-(4-iodophenyl)-1,3-benzothiazol-2-yl]naphthalen-1-ol?
2-[6-butyl-4-(4-iodophenyl)-1,3-benzothiazol-2-yl]naphthalen-1-ol has a molecular weight of 535.45 g/mol, XLogP of 8.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-butyl-4-(4-iodophenyl)-1,3-benzothiazol-2-yl]naphthalen-1-ol is sourced from PubChem (CID 138712469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).