N-(3-chloro-4-methylphenyl)-6-(1,3-thiazol-2-yl)-1H-benzimidazol-2-amine

C17H13ClN4S — CID 82563255

IUPACN-(3-chloro-4-methylphenyl)-6-(1,3-thiazol-2-yl)-1H-benzimidazol-2-amine
SMILESCc1ccc(Nc2nc3ccc(-c4nccs4)cc3[nH]2)cc1Cl
InChIInChI=1S/C17H13ClN4S/c1-10-2-4-12(9-13(10)18)20-17-21-14-5-3-11(8-15(14)22-17)16-19-6-7-23-16/h2-9H,1H3,(H2,20,21,22)
InChIKeyLHHBBKWQVSMFKY-UHFFFAOYSA-N
MW340.84 g/mol
LogP5.39
Rot. Bonds3

About N-(3-chloro-4-methylphenyl)-6-(1,3-thiazol-2-yl)-1H-benzimidazol-2-amine

N-(3-chloro-4-methylphenyl)-6-(1,3-thiazol-2-yl)-1H-benzimidazol-2-amine (PubChem CID 82563255) has the molecular formula C17H13ClN4S and a molecular weight of 340.84 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-6-(1,3-thiazol-2-yl)-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-6-(1,3-thiazol-2-yl)-1H-benzimidazol-2-amine
PubChem CID82563255
Molecular FormulaC17H13ClN4S
Molecular Weight340.84 g/mol
Exact Mass340.05
IUPAC NameN-(3-chloro-4-methylphenyl)-6-(1,3-thiazol-2-yl)-1H-benzimidazol-2-amine
SMILESCc1ccc(Nc2nc3ccc(-c4nccs4)cc3[nH]2)cc1Cl
InChIInChI=1S/C17H13ClN4S/c1-10-2-4-12(9-13(10)18)20-17-21-14-5-3-11(8-15(14)22-17)16-19-6-7-23-16/h2-9H,1H3,(H2,20,21,22)
InChIKeyLHHBBKWQVSMFKY-UHFFFAOYSA-N
XLogP5.39
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.84
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-6-(1,3-thiazol-2-yl)-1H-benzimidazol-2-amine?
The IUPAC name of N-(3-chloro-4-methylphenyl)-6-(1,3-thiazol-2-yl)-1H-benzimidazol-2-amine (CID 82563255) is N-(3-chloro-4-methylphenyl)-6-(1,3-thiazol-2-yl)-1H-benzimidazol-2-amine.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-6-(1,3-thiazol-2-yl)-1H-benzimidazol-2-amine?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-6-(1,3-thiazol-2-yl)-1H-benzimidazol-2-amine is Cc1ccc(Nc2nc3ccc(-c4nccs4)cc3[nH]2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-6-(1,3-thiazol-2-yl)-1H-benzimidazol-2-amine?
The InChIKey is LHHBBKWQVSMFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4S/c1-10-2-4-12(9-13(10)18)20-17-21-14-5-3-11(8-15(14)22-17)16-19-6-7-23-16/h2-9H,1H3,(H2,20,21,22).
What are the key properties of N-(3-chloro-4-methylphenyl)-6-(1,3-thiazol-2-yl)-1H-benzimidazol-2-amine?
N-(3-chloro-4-methylphenyl)-6-(1,3-thiazol-2-yl)-1H-benzimidazol-2-amine has a molecular weight of 340.84 g/mol, XLogP of 5.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-6-(1,3-thiazol-2-yl)-1H-benzimidazol-2-amine is sourced from PubChem (CID 82563255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).