(4S)-1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrrolidin-2-one

C24H27N3O4S — CID 87539972

IUPAC(4S)-1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrrolidin-2-one
SMILESCOc1ccc([C@@H]2CC(=O)N(CCNc3nc4ccccc4s3)C2)cc1OC1CCCO1
InChIInChI=1S/C24H27N3O4S/c1-29-19-9-8-16(13-20(19)31-23-7-4-12-30-23)17-14-22(28)27(15-17)11-10-25-24-26-18-5-2-3-6-21(18)32-24/h2-3,5-6,8-9,13,17,23H,4,7,10-12,14-15H2,1H3,(H,25,26)/t17-,23?/m1/s1
InChIKeyQAZKFBPDKQWVGX-LIXIDFRTSA-N
MW453.56 g/mol
LogP4.25
Rot. Bonds8

About (4S)-1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrrolidin-2-one

(4S)-1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrrolidin-2-one (PubChem CID 87539972) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is (4S)-1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrrolidin-2-one
PubChem CID87539972
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Name(4S)-1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrrolidin-2-one
SMILESCOc1ccc([C@@H]2CC(=O)N(CCNc3nc4ccccc4s3)C2)cc1OC1CCCO1
InChIInChI=1S/C24H27N3O4S/c1-29-19-9-8-16(13-20(19)31-23-7-4-12-30-23)17-14-22(28)27(15-17)11-10-25-24-26-18-5-2-3-6-21(18)32-24/h2-3,5-6,8-9,13,17,23H,4,7,10-12,14-15H2,1H3,(H,25,26)/t17-,23?/m1/s1
InChIKeyQAZKFBPDKQWVGX-LIXIDFRTSA-N
XLogP4.25
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrrolidin-2-one?
The IUPAC name of (4S)-1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrrolidin-2-one (CID 87539972) is (4S)-1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrrolidin-2-one?
The canonical SMILES for (4S)-1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrrolidin-2-one is COc1ccc([C@@H]2CC(=O)N(CCNc3nc4ccccc4s3)C2)cc1OC1CCCO1.
What is the InChIKey of (4S)-1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrrolidin-2-one?
The InChIKey is QAZKFBPDKQWVGX-LIXIDFRTSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-29-19-9-8-16(13-20(19)31-23-7-4-12-30-23)17-14-22(28)27(15-17)11-10-25-24-26-18-5-2-3-6-21(18)32-24/h2-3,5-6,8-9,13,17,23H,4,7,10-12,14-15H2,1H3,(H,25,26)/t17-,23?/m1/s1.
What are the key properties of (4S)-1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrrolidin-2-one?
(4S)-1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrrolidin-2-one has a molecular weight of 453.56 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 87539972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).