6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid

C25H20F3N3O4S — CID 71149009

IUPAC6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2ccnc3c2C(=O)N(CCc2nc4ccccc4s2)C3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H19N3O2S.C2HF3O2/c1-28-16-8-6-15(7-9-16)17-10-12-24-19-14-26(23(27)22(17)19)13-11-21-25-18-4-2-3-5-20(18)29-21;3-2(4,5)1(6)7/h2-10,12H,11,13-14H2,1H3;(H,6,7)
InChIKeyVVMOTYQSUKIDJA-UHFFFAOYSA-N
MW515.51 g/mol
LogP5.20
Rot. Bonds5

About 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid

6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid (PubChem CID 71149009) has the molecular formula C25H20F3N3O4S and a molecular weight of 515.51 g/mol. Its IUPAC name is 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid
PubChem CID71149009
Molecular FormulaC25H20F3N3O4S
Molecular Weight515.51 g/mol
Exact Mass515.11
IUPAC Name6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2ccnc3c2C(=O)N(CCc2nc4ccccc4s2)C3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H19N3O2S.C2HF3O2/c1-28-16-8-6-15(7-9-16)17-10-12-24-19-14-26(23(27)22(17)19)13-11-21-25-18-4-2-3-5-20(18)29-21;3-2(4,5)1(6)7/h2-10,12H,11,13-14H2,1H3;(H,6,7)
InChIKeyVVMOTYQSUKIDJA-UHFFFAOYSA-N
XLogP5.20
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.51
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid (CID 71149009) is 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid is COc1ccc(-c2ccnc3c2C(=O)N(CCc2nc4ccccc4s2)C3)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is VVMOTYQSUKIDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S.C2HF3O2/c1-28-16-8-6-15(7-9-16)17-10-12-24-19-14-26(23(27)22(17)19)13-11-21-25-18-4-2-3-5-20(18)29-21;3-2(4,5)1(6)7/h2-10,12H,11,13-14H2,1H3;(H,6,7).
What are the key properties of 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 515.51 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71149009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).