2-[(2S)-2-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)-3-hydroxypropyl]isoindole-1,3-dione

C20H17N3O4S — CID 162761426

IUPAC2-[(2S)-2-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)-3-hydroxypropyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C[C@@H](CO)Nc1nc2c3c(ccc2s1)OCC3
InChIInChI=1S/C20H17N3O4S/c24-10-11(9-23-18(25)12-3-1-2-4-13(12)19(23)26)21-20-22-17-14-7-8-27-15(14)5-6-16(17)28-20/h1-6,11,24H,7-10H2,(H,21,22)/t11-/m0/s1
InChIKeyCKEBRTMFYPLDPG-NSHDSACASA-N
MW395.44 g/mol
LogP2.30
Rot. Bonds5

About 2-[(2S)-2-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)-3-hydroxypropyl]isoindole-1,3-dione

2-[(2S)-2-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)-3-hydroxypropyl]isoindole-1,3-dione (PubChem CID 162761426) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-[(2S)-2-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)-3-hydroxypropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S)-2-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)-3-hydroxypropyl]isoindole-1,3-dione
PubChem CID162761426
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC Name2-[(2S)-2-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)-3-hydroxypropyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C[C@@H](CO)Nc1nc2c3c(ccc2s1)OCC3
InChIInChI=1S/C20H17N3O4S/c24-10-11(9-23-18(25)12-3-1-2-4-13(12)19(23)26)21-20-22-17-14-7-8-27-15(14)5-6-16(17)28-20/h1-6,11,24H,7-10H2,(H,21,22)/t11-/m0/s1
InChIKeyCKEBRTMFYPLDPG-NSHDSACASA-N
XLogP2.30
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)-3-hydroxypropyl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S)-2-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)-3-hydroxypropyl]isoindole-1,3-dione (CID 162761426) is 2-[(2S)-2-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)-3-hydroxypropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S)-2-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)-3-hydroxypropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S)-2-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)-3-hydroxypropyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C[C@@H](CO)Nc1nc2c3c(ccc2s1)OCC3.
What is the InChIKey of 2-[(2S)-2-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)-3-hydroxypropyl]isoindole-1,3-dione?
The InChIKey is CKEBRTMFYPLDPG-NSHDSACASA-N. The full InChI is InChI=1S/C20H17N3O4S/c24-10-11(9-23-18(25)12-3-1-2-4-13(12)19(23)26)21-20-22-17-14-7-8-27-15(14)5-6-16(17)28-20/h1-6,11,24H,7-10H2,(H,21,22)/t11-/m0/s1.
What are the key properties of 2-[(2S)-2-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)-3-hydroxypropyl]isoindole-1,3-dione?
2-[(2S)-2-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)-3-hydroxypropyl]isoindole-1,3-dione has a molecular weight of 395.44 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)-3-hydroxypropyl]isoindole-1,3-dione is sourced from PubChem (CID 162761426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).