[5-[4-[1-(2-methoxyethyl)-6-methylbenzimidazol-2-yl]-1-methylimidazol-2-yl]-1,3-benzothiazol-2-yl] 2,2,2-trifluoroacetate

C24H20F3N5O3S — CID 71208510

IUPAC[5-[4-[1-(2-methoxyethyl)-6-methylbenzimidazol-2-yl]-1-methylimidazol-2-yl]-1,3-benzothiazol-2-yl] 2,2,2-trifluoroacetate
SMILESCOCCn1c(-c2cn(C)c(-c3ccc4sc(OC(=O)C(F)(F)F)nc4c3)n2)nc2ccc(C)cc21
InChIInChI=1S/C24H20F3N5O3S/c1-13-4-6-15-18(10-13)32(8-9-34-3)21(28-15)17-12-31(2)20(29-17)14-5-7-19-16(11-14)30-23(36-19)35-22(33)24(25,26)27/h4-7,10-12H,8-9H2,1-3H3
InChIKeySIWFKNRTNZTKPA-UHFFFAOYSA-N
MW515.52 g/mol
LogP5.14
Rot. Bonds6

About [5-[4-[1-(2-methoxyethyl)-6-methylbenzimidazol-2-yl]-1-methylimidazol-2-yl]-1,3-benzothiazol-2-yl] 2,2,2-trifluoroacetate

[5-[4-[1-(2-methoxyethyl)-6-methylbenzimidazol-2-yl]-1-methylimidazol-2-yl]-1,3-benzothiazol-2-yl] 2,2,2-trifluoroacetate (PubChem CID 71208510) has the molecular formula C24H20F3N5O3S and a molecular weight of 515.52 g/mol. Its IUPAC name is [5-[4-[1-(2-methoxyethyl)-6-methylbenzimidazol-2-yl]-1-methylimidazol-2-yl]-1,3-benzothiazol-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[5-[4-[1-(2-methoxyethyl)-6-methylbenzimidazol-2-yl]-1-methylimidazol-2-yl]-1,3-benzothiazol-2-yl] 2,2,2-trifluoroacetate
PubChem CID71208510
Molecular FormulaC24H20F3N5O3S
Molecular Weight515.52 g/mol
Exact Mass515.12
IUPAC Name[5-[4-[1-(2-methoxyethyl)-6-methylbenzimidazol-2-yl]-1-methylimidazol-2-yl]-1,3-benzothiazol-2-yl] 2,2,2-trifluoroacetate
SMILESCOCCn1c(-c2cn(C)c(-c3ccc4sc(OC(=O)C(F)(F)F)nc4c3)n2)nc2ccc(C)cc21
InChIInChI=1S/C24H20F3N5O3S/c1-13-4-6-15-18(10-13)32(8-9-34-3)21(28-15)17-12-31(2)20(29-17)14-5-7-19-16(11-14)30-23(36-19)35-22(33)24(25,26)27/h4-7,10-12H,8-9H2,1-3H3
InChIKeySIWFKNRTNZTKPA-UHFFFAOYSA-N
XLogP5.14
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.52
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [5-[4-[1-(2-methoxyethyl)-6-methylbenzimidazol-2-yl]-1-methylimidazol-2-yl]-1,3-benzothiazol-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [5-[4-[1-(2-methoxyethyl)-6-methylbenzimidazol-2-yl]-1-methylimidazol-2-yl]-1,3-benzothiazol-2-yl] 2,2,2-trifluoroacetate (CID 71208510) is [5-[4-[1-(2-methoxyethyl)-6-methylbenzimidazol-2-yl]-1-methylimidazol-2-yl]-1,3-benzothiazol-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [5-[4-[1-(2-methoxyethyl)-6-methylbenzimidazol-2-yl]-1-methylimidazol-2-yl]-1,3-benzothiazol-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [5-[4-[1-(2-methoxyethyl)-6-methylbenzimidazol-2-yl]-1-methylimidazol-2-yl]-1,3-benzothiazol-2-yl] 2,2,2-trifluoroacetate is COCCn1c(-c2cn(C)c(-c3ccc4sc(OC(=O)C(F)(F)F)nc4c3)n2)nc2ccc(C)cc21.
What is the InChIKey of [5-[4-[1-(2-methoxyethyl)-6-methylbenzimidazol-2-yl]-1-methylimidazol-2-yl]-1,3-benzothiazol-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is SIWFKNRTNZTKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O3S/c1-13-4-6-15-18(10-13)32(8-9-34-3)21(28-15)17-12-31(2)20(29-17)14-5-7-19-16(11-14)30-23(36-19)35-22(33)24(25,26)27/h4-7,10-12H,8-9H2,1-3H3.
What are the key properties of [5-[4-[1-(2-methoxyethyl)-6-methylbenzimidazol-2-yl]-1-methylimidazol-2-yl]-1,3-benzothiazol-2-yl] 2,2,2-trifluoroacetate?
[5-[4-[1-(2-methoxyethyl)-6-methylbenzimidazol-2-yl]-1-methylimidazol-2-yl]-1,3-benzothiazol-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 515.52 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[1-(2-methoxyethyl)-6-methylbenzimidazol-2-yl]-1-methylimidazol-2-yl]-1,3-benzothiazol-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 71208510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).