6-[5-(3-chlorophenyl)-3-methylimidazol-4-yl]-1,3-benzothiazole

C17H12ClN3S — CID 122510791

IUPAC6-[5-(3-chlorophenyl)-3-methylimidazol-4-yl]-1,3-benzothiazole
SMILESCn1cnc(-c2cccc(Cl)c2)c1-c1ccc2ncsc2c1
InChIInChI=1S/C17H12ClN3S/c1-21-9-19-16(11-3-2-4-13(18)7-11)17(21)12-5-6-14-15(8-12)22-10-20-14/h2-10H,1H3
InChIKeyMHFHMISJNKLOAX-UHFFFAOYSA-N
MW325.82 g/mol
LogP5.02
Rot. Bonds2

About 6-[5-(3-chlorophenyl)-3-methylimidazol-4-yl]-1,3-benzothiazole

6-[5-(3-chlorophenyl)-3-methylimidazol-4-yl]-1,3-benzothiazole (PubChem CID 122510791) has the molecular formula C17H12ClN3S and a molecular weight of 325.82 g/mol. Its IUPAC name is 6-[5-(3-chlorophenyl)-3-methylimidazol-4-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-[5-(3-chlorophenyl)-3-methylimidazol-4-yl]-1,3-benzothiazole
PubChem CID122510791
Molecular FormulaC17H12ClN3S
Molecular Weight325.82 g/mol
Exact Mass325.04
IUPAC Name6-[5-(3-chlorophenyl)-3-methylimidazol-4-yl]-1,3-benzothiazole
SMILESCn1cnc(-c2cccc(Cl)c2)c1-c1ccc2ncsc2c1
InChIInChI=1S/C17H12ClN3S/c1-21-9-19-16(11-3-2-4-13(18)7-11)17(21)12-5-6-14-15(8-12)22-10-20-14/h2-10H,1H3
InChIKeyMHFHMISJNKLOAX-UHFFFAOYSA-N
XLogP5.02
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.82
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(3-chlorophenyl)-3-methylimidazol-4-yl]-1,3-benzothiazole?
The IUPAC name of 6-[5-(3-chlorophenyl)-3-methylimidazol-4-yl]-1,3-benzothiazole (CID 122510791) is 6-[5-(3-chlorophenyl)-3-methylimidazol-4-yl]-1,3-benzothiazole.
What is the SMILES notation for 6-[5-(3-chlorophenyl)-3-methylimidazol-4-yl]-1,3-benzothiazole?
The canonical SMILES for 6-[5-(3-chlorophenyl)-3-methylimidazol-4-yl]-1,3-benzothiazole is Cn1cnc(-c2cccc(Cl)c2)c1-c1ccc2ncsc2c1.
What is the InChIKey of 6-[5-(3-chlorophenyl)-3-methylimidazol-4-yl]-1,3-benzothiazole?
The InChIKey is MHFHMISJNKLOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3S/c1-21-9-19-16(11-3-2-4-13(18)7-11)17(21)12-5-6-14-15(8-12)22-10-20-14/h2-10H,1H3.
What are the key properties of 6-[5-(3-chlorophenyl)-3-methylimidazol-4-yl]-1,3-benzothiazole?
6-[5-(3-chlorophenyl)-3-methylimidazol-4-yl]-1,3-benzothiazole has a molecular weight of 325.82 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(3-chlorophenyl)-3-methylimidazol-4-yl]-1,3-benzothiazole is sourced from PubChem (CID 122510791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).