N-[5-(1H-imidazol-2-yl)-1-methylbenzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine

C19H13F3N6OS — CID 58397424

IUPACN-[5-(1H-imidazol-2-yl)-1-methylbenzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
SMILESCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(-c3ncc[nH]3)ccc21
InChIInChI=1S/C19H13F3N6OS/c1-28-14-5-2-10(16-23-6-7-24-16)8-13(14)25-17(28)27-18-26-12-4-3-11(9-15(12)30-18)29-19(20,21)22/h2-9H,1H3,(H,23,24)(H,25,26,27)
InChIKeyZWMFKJBIWOKOJY-UHFFFAOYSA-N
MW430.42 g/mol
LogP5.22
Rot. Bonds4

About N-[5-(1H-imidazol-2-yl)-1-methylbenzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine

N-[5-(1H-imidazol-2-yl)-1-methylbenzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine (PubChem CID 58397424) has the molecular formula C19H13F3N6OS and a molecular weight of 430.42 g/mol. Its IUPAC name is N-[5-(1H-imidazol-2-yl)-1-methylbenzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[5-(1H-imidazol-2-yl)-1-methylbenzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
PubChem CID58397424
Molecular FormulaC19H13F3N6OS
Molecular Weight430.42 g/mol
Exact Mass430.08
IUPAC NameN-[5-(1H-imidazol-2-yl)-1-methylbenzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
SMILESCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(-c3ncc[nH]3)ccc21
InChIInChI=1S/C19H13F3N6OS/c1-28-14-5-2-10(16-23-6-7-24-16)8-13(14)25-17(28)27-18-26-12-4-3-11(9-15(12)30-18)29-19(20,21)22/h2-9H,1H3,(H,23,24)(H,25,26,27)
InChIKeyZWMFKJBIWOKOJY-UHFFFAOYSA-N
XLogP5.22
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.42
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1H-imidazol-2-yl)-1-methylbenzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine?
The IUPAC name of N-[5-(1H-imidazol-2-yl)-1-methylbenzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine (CID 58397424) is N-[5-(1H-imidazol-2-yl)-1-methylbenzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[5-(1H-imidazol-2-yl)-1-methylbenzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[5-(1H-imidazol-2-yl)-1-methylbenzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine is Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(-c3ncc[nH]3)ccc21.
What is the InChIKey of N-[5-(1H-imidazol-2-yl)-1-methylbenzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine?
The InChIKey is ZWMFKJBIWOKOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N6OS/c1-28-14-5-2-10(16-23-6-7-24-16)8-13(14)25-17(28)27-18-26-12-4-3-11(9-15(12)30-18)29-19(20,21)22/h2-9H,1H3,(H,23,24)(H,25,26,27).
What are the key properties of N-[5-(1H-imidazol-2-yl)-1-methylbenzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine?
N-[5-(1H-imidazol-2-yl)-1-methylbenzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine has a molecular weight of 430.42 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1H-imidazol-2-yl)-1-methylbenzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 58397424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).