bis(4-(1H-benzimidazol-3-ium-2-yl)-1,3-thiazole);bis(2,2,2-trifluoroacetate)

C24H16F6N6O4S2 — CID 159465658

IUPACbis(4-(1H-benzimidazol-3-ium-2-yl)-1,3-thiazole);bis(2,2,2-trifluoroacetate)
SMILESO=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1ccc2[nH+]c(-c3cscn3)[nH]c2c1.c1ccc2[nH+]c(-c3cscn3)[nH]c2c1
InChIInChI=1S/2C10H7N3S.2C2HF3O2/c2*1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9;2*3-2(4,5)1(6)7/h2*1-6H,(H,12,13);2*(H,6,7)
InChIKeyJBKVTWCGXNGFSN-UHFFFAOYSA-N
MW630.55 g/mol
LogP2.81
Rot. Bonds2

About bis(4-(1H-benzimidazol-3-ium-2-yl)-1,3-thiazole);bis(2,2,2-trifluoroacetate)

bis(4-(1H-benzimidazol-3-ium-2-yl)-1,3-thiazole);bis(2,2,2-trifluoroacetate) (PubChem CID 159465658) has the molecular formula C24H16F6N6O4S2 and a molecular weight of 630.55 g/mol. Its IUPAC name is bis(4-(1H-benzimidazol-3-ium-2-yl)-1,3-thiazole);bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Namebis(4-(1H-benzimidazol-3-ium-2-yl)-1,3-thiazole);bis(2,2,2-trifluoroacetate)
PubChem CID159465658
Molecular FormulaC24H16F6N6O4S2
Molecular Weight630.55 g/mol
Exact Mass630.06
IUPAC Namebis(4-(1H-benzimidazol-3-ium-2-yl)-1,3-thiazole);bis(2,2,2-trifluoroacetate)
SMILESO=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1ccc2[nH+]c(-c3cscn3)[nH]c2c1.c1ccc2[nH+]c(-c3cscn3)[nH]c2c1
InChIInChI=1S/2C10H7N3S.2C2HF3O2/c2*1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9;2*3-2(4,5)1(6)7/h2*1-6H,(H,12,13);2*(H,6,7)
InChIKeyJBKVTWCGXNGFSN-UHFFFAOYSA-N
XLogP2.81
TPSA165.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.55
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(4-(1H-benzimidazol-3-ium-2-yl)-1,3-thiazole);bis(2,2,2-trifluoroacetate)?
The IUPAC name of bis(4-(1H-benzimidazol-3-ium-2-yl)-1,3-thiazole);bis(2,2,2-trifluoroacetate) (CID 159465658) is bis(4-(1H-benzimidazol-3-ium-2-yl)-1,3-thiazole);bis(2,2,2-trifluoroacetate).
What is the SMILES notation for bis(4-(1H-benzimidazol-3-ium-2-yl)-1,3-thiazole);bis(2,2,2-trifluoroacetate)?
The canonical SMILES for bis(4-(1H-benzimidazol-3-ium-2-yl)-1,3-thiazole);bis(2,2,2-trifluoroacetate) is O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1ccc2[nH+]c(-c3cscn3)[nH]c2c1.c1ccc2[nH+]c(-c3cscn3)[nH]c2c1.
What is the InChIKey of bis(4-(1H-benzimidazol-3-ium-2-yl)-1,3-thiazole);bis(2,2,2-trifluoroacetate)?
The InChIKey is JBKVTWCGXNGFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H7N3S.2C2HF3O2/c2*1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9;2*3-2(4,5)1(6)7/h2*1-6H,(H,12,13);2*(H,6,7).
What are the key properties of bis(4-(1H-benzimidazol-3-ium-2-yl)-1,3-thiazole);bis(2,2,2-trifluoroacetate)?
bis(4-(1H-benzimidazol-3-ium-2-yl)-1,3-thiazole);bis(2,2,2-trifluoroacetate) has a molecular weight of 630.55 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-(1H-benzimidazol-3-ium-2-yl)-1,3-thiazole);bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 159465658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).