4-chloro-2-(4-iodophenyl)-1,3-benzothiazole

C13H7ClINS — CID 95910617

IUPAC4-chloro-2-(4-iodophenyl)-1,3-benzothiazole
SMILESClc1cccc2sc(-c3ccc(I)cc3)nc12
InChIInChI=1S/C13H7ClINS/c14-10-2-1-3-11-12(10)16-13(17-11)8-4-6-9(15)7-5-8/h1-7H
InChIKeyHXGQYMDOBDXLRV-UHFFFAOYSA-N
MW371.63 g/mol
LogP5.22
Rot. Bonds1

About 4-chloro-2-(4-iodophenyl)-1,3-benzothiazole

4-chloro-2-(4-iodophenyl)-1,3-benzothiazole (PubChem CID 95910617) has the molecular formula C13H7ClINS and a molecular weight of 371.63 g/mol. Its IUPAC name is 4-chloro-2-(4-iodophenyl)-1,3-benzothiazole.

Molecular Properties

Compound Name4-chloro-2-(4-iodophenyl)-1,3-benzothiazole
PubChem CID95910617
Molecular FormulaC13H7ClINS
Molecular Weight371.63 g/mol
Exact Mass370.90
IUPAC Name4-chloro-2-(4-iodophenyl)-1,3-benzothiazole
SMILESClc1cccc2sc(-c3ccc(I)cc3)nc12
InChIInChI=1S/C13H7ClINS/c14-10-2-1-3-11-12(10)16-13(17-11)8-4-6-9(15)7-5-8/h1-7H
InChIKeyHXGQYMDOBDXLRV-UHFFFAOYSA-N
XLogP5.22
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.63
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-(4-phenylphenyl)-1,3-benzothiazole
CID 50850199
4-chloro-2-naphthalen-1-yl-1,3-benzothiazole
CID 50850248
3-(4-chloro-1,3-benzothiazol-2-yl)-2-methylaniline
CID 50850300
2,4-dichloro-6-(4-chloro-1,3-benzothiazol-2-yl)aniline
CID 50850275
4-chloro-2-(2,4-dimethylphenyl)-1,3-benzothiazole
CID 95910467
4-chloro-2-(dichloromethyl)-1,3-benzothiazole
CID 119088723
2-(4-aminophenyl)-1,3-benzothiazol-4-ol
CID 10752678
8-chloro-2-phenylnaphtho[1,2-e][1,3]benzothiazole
CID 174323293
4-chloro-2-(4-iodophenyl)-1H-benzimidazole
CID 28690808
(4-chloro-1,3-benzothiazol-2-yl)hydrazine
CID 2049837
2,4-dibromo-6-(4-chloro-1,3-benzothiazol-2-yl)aniline
CID 50850276
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-1,3-benzothiazole
CID 148856781

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-iodophenyl)-1,3-benzothiazole?
The IUPAC name of 4-chloro-2-(4-iodophenyl)-1,3-benzothiazole (CID 95910617) is 4-chloro-2-(4-iodophenyl)-1,3-benzothiazole.
What is the SMILES notation for 4-chloro-2-(4-iodophenyl)-1,3-benzothiazole?
The canonical SMILES for 4-chloro-2-(4-iodophenyl)-1,3-benzothiazole is Clc1cccc2sc(-c3ccc(I)cc3)nc12.
What is the InChIKey of 4-chloro-2-(4-iodophenyl)-1,3-benzothiazole?
The InChIKey is HXGQYMDOBDXLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClINS/c14-10-2-1-3-11-12(10)16-13(17-11)8-4-6-9(15)7-5-8/h1-7H.
What are the key properties of 4-chloro-2-(4-iodophenyl)-1,3-benzothiazole?
4-chloro-2-(4-iodophenyl)-1,3-benzothiazole has a molecular weight of 371.63 g/mol, XLogP of 5.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-iodophenyl)-1,3-benzothiazole is sourced from PubChem (CID 95910617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).