N-[4-[imidazol-1-yl(phenyl)methyl]phenyl]-1,3-benzothiazol-2-amine

C23H18N4S — CID 44569222

IUPACN-[4-[imidazol-1-yl(phenyl)methyl]phenyl]-1,3-benzothiazol-2-amine
SMILESc1ccc(C(c2ccc(Nc3nc4ccccc4s3)cc2)n2ccnc2)cc1
InChIInChI=1S/C23H18N4S/c1-2-6-17(7-3-1)22(27-15-14-24-16-27)18-10-12-19(13-11-18)25-23-26-20-8-4-5-9-21(20)28-23/h1-16,22H,(H,25,26)
InChIKeyNYJNZWIRNUIYTC-UHFFFAOYSA-N
MW382.49 g/mol
LogP5.87
Rot. Bonds5

About N-[4-[imidazol-1-yl(phenyl)methyl]phenyl]-1,3-benzothiazol-2-amine

N-[4-[imidazol-1-yl(phenyl)methyl]phenyl]-1,3-benzothiazol-2-amine (PubChem CID 44569222) has the molecular formula C23H18N4S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-[4-[imidazol-1-yl(phenyl)methyl]phenyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[4-[imidazol-1-yl(phenyl)methyl]phenyl]-1,3-benzothiazol-2-amine
PubChem CID44569222
Molecular FormulaC23H18N4S
Molecular Weight382.49 g/mol
Exact Mass382.13
IUPAC NameN-[4-[imidazol-1-yl(phenyl)methyl]phenyl]-1,3-benzothiazol-2-amine
SMILESc1ccc(C(c2ccc(Nc3nc4ccccc4s3)cc2)n2ccnc2)cc1
InChIInChI=1S/C23H18N4S/c1-2-6-17(7-3-1)22(27-15-14-24-16-27)18-10-12-19(13-11-18)25-23-26-20-8-4-5-9-21(20)28-23/h1-16,22H,(H,25,26)
InChIKeyNYJNZWIRNUIYTC-UHFFFAOYSA-N
XLogP5.87
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.49
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[imidazol-1-yl(phenyl)methyl]phenyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[4-[imidazol-1-yl(phenyl)methyl]phenyl]-1,3-benzothiazol-2-amine (CID 44569222) is N-[4-[imidazol-1-yl(phenyl)methyl]phenyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[4-[imidazol-1-yl(phenyl)methyl]phenyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[4-[imidazol-1-yl(phenyl)methyl]phenyl]-1,3-benzothiazol-2-amine is c1ccc(C(c2ccc(Nc3nc4ccccc4s3)cc2)n2ccnc2)cc1.
What is the InChIKey of N-[4-[imidazol-1-yl(phenyl)methyl]phenyl]-1,3-benzothiazol-2-amine?
The InChIKey is NYJNZWIRNUIYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4S/c1-2-6-17(7-3-1)22(27-15-14-24-16-27)18-10-12-19(13-11-18)25-23-26-20-8-4-5-9-21(20)28-23/h1-16,22H,(H,25,26).
What are the key properties of N-[4-[imidazol-1-yl(phenyl)methyl]phenyl]-1,3-benzothiazol-2-amine?
N-[4-[imidazol-1-yl(phenyl)methyl]phenyl]-1,3-benzothiazol-2-amine has a molecular weight of 382.49 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[imidazol-1-yl(phenyl)methyl]phenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 44569222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).