4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpyrrolidin-2-one

C23H20N4O2S — CID 59327045

IUPAC4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpyrrolidin-2-one
SMILESCN1CC(c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1=O
InChIInChI=1S/C23H20N4O2S/c1-27-14-15(13-21(27)28)18-5-4-12-24-22(18)29-17-10-8-16(9-11-17)25-23-26-19-6-2-3-7-20(19)30-23/h2-12,15H,13-14H2,1H3,(H,25,26)
InChIKeyHDGGHNHZBMWNTP-UHFFFAOYSA-N
MW416.51 g/mol
LogP5.17
Rot. Bonds5

About 4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpyrrolidin-2-one

4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpyrrolidin-2-one (PubChem CID 59327045) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is 4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpyrrolidin-2-one
PubChem CID59327045
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC Name4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpyrrolidin-2-one
SMILESCN1CC(c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1=O
InChIInChI=1S/C23H20N4O2S/c1-27-14-15(13-21(27)28)18-5-4-12-24-22(18)29-17-10-8-16(9-11-17)25-23-26-19-6-2-3-7-20(19)30-23/h2-12,15H,13-14H2,1H3,(H,25,26)
InChIKeyHDGGHNHZBMWNTP-UHFFFAOYSA-N
XLogP5.17
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.51
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpyrrolidin-2-one?
The IUPAC name of 4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpyrrolidin-2-one (CID 59327045) is 4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpyrrolidin-2-one?
The canonical SMILES for 4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpyrrolidin-2-one is CN1CC(c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1=O.
What is the InChIKey of 4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpyrrolidin-2-one?
The InChIKey is HDGGHNHZBMWNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S/c1-27-14-15(13-21(27)28)18-5-4-12-24-22(18)29-17-10-8-16(9-11-17)25-23-26-19-6-2-3-7-20(19)30-23/h2-12,15H,13-14H2,1H3,(H,25,26).
What are the key properties of 4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpyrrolidin-2-one?
4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpyrrolidin-2-one has a molecular weight of 416.51 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 59327045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).