(3S)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]pyrrolidin-3-ol

C26H24ClN3O3S — CID 164611876

IUPAC(3S)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]pyrrolidin-3-ol
SMILESO[C@H]1CCN(Cc2ccc3c(Nc4cccc(-c5ccc6c(c5)OCCO6)c4Cl)nsc3c2)C1
InChIInChI=1S/C26H24ClN3O3S/c27-25-19(17-5-7-22-23(13-17)33-11-10-32-22)2-1-3-21(25)28-26-20-6-4-16(12-24(20)34-29-26)14-30-9-8-18(31)15-30/h1-7,12-13,18,31H,8-11,14-15H2,(H,28,29)/t18-/m0/s1
InChIKeyNYRRFAAEZAYTHH-SFHVURJKSA-N
MW494.02 g/mol
LogP5.70
Rot. Bonds5

About (3S)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]pyrrolidin-3-ol

(3S)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]pyrrolidin-3-ol (PubChem CID 164611876) has the molecular formula C26H24ClN3O3S and a molecular weight of 494.02 g/mol. Its IUPAC name is (3S)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]pyrrolidin-3-ol
PubChem CID164611876
Molecular FormulaC26H24ClN3O3S
Molecular Weight494.02 g/mol
Exact Mass493.12
IUPAC Name(3S)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]pyrrolidin-3-ol
SMILESO[C@H]1CCN(Cc2ccc3c(Nc4cccc(-c5ccc6c(c5)OCCO6)c4Cl)nsc3c2)C1
InChIInChI=1S/C26H24ClN3O3S/c27-25-19(17-5-7-22-23(13-17)33-11-10-32-22)2-1-3-21(25)28-26-20-6-4-16(12-24(20)34-29-26)14-30-9-8-18(31)15-30/h1-7,12-13,18,31H,8-11,14-15H2,(H,28,29)/t18-/m0/s1
InChIKeyNYRRFAAEZAYTHH-SFHVURJKSA-N
XLogP5.70
TPSA66.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.02
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]pyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]pyrrolidin-3-ol (CID 164611876) is (3S)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]pyrrolidin-3-ol is O[C@H]1CCN(Cc2ccc3c(Nc4cccc(-c5ccc6c(c5)OCCO6)c4Cl)nsc3c2)C1.
What is the InChIKey of (3S)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]pyrrolidin-3-ol?
The InChIKey is NYRRFAAEZAYTHH-SFHVURJKSA-N. The full InChI is InChI=1S/C26H24ClN3O3S/c27-25-19(17-5-7-22-23(13-17)33-11-10-32-22)2-1-3-21(25)28-26-20-6-4-16(12-24(20)34-29-26)14-30-9-8-18(31)15-30/h1-7,12-13,18,31H,8-11,14-15H2,(H,28,29)/t18-/m0/s1.
What are the key properties of (3S)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]pyrrolidin-3-ol?
(3S)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]pyrrolidin-3-ol has a molecular weight of 494.02 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 164611876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).