(2S,4R)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid

C27H24ClN3O5S — CID 164615386

IUPAC(2S,4R)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1Cc1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)nsc2c1
InChIInChI=1S/C27H24ClN3O5S/c28-25-18(16-5-7-22-23(11-16)36-9-8-35-22)2-1-3-20(25)29-26-19-6-4-15(10-24(19)37-30-26)13-31-14-17(32)12-21(31)27(33)34/h1-7,10-11,17,21,32H,8-9,12-14H2,(H,29,30)(H,33,34)/t17-,21+/m1/s1
InChIKeyJGTWHUHBFZGJLS-UTKZUKDTSA-N
MW538.03 g/mol
LogP5.15
Rot. Bonds6

About (2S,4R)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 164615386) has the molecular formula C27H24ClN3O5S and a molecular weight of 538.03 g/mol. Its IUPAC name is (2S,4R)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID164615386
Molecular FormulaC27H24ClN3O5S
Molecular Weight538.03 g/mol
Exact Mass537.11
IUPAC Name(2S,4R)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1Cc1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)nsc2c1
InChIInChI=1S/C27H24ClN3O5S/c28-25-18(16-5-7-22-23(11-16)36-9-8-35-22)2-1-3-20(25)29-26-19-6-4-15(10-24(19)37-30-26)13-31-14-17(32)12-21(31)27(33)34/h1-7,10-11,17,21,32H,8-9,12-14H2,(H,29,30)(H,33,34)/t17-,21+/m1/s1
InChIKeyJGTWHUHBFZGJLS-UTKZUKDTSA-N
XLogP5.15
TPSA104.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.03
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S,4R)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 164615386) is (2S,4R)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](O)CN1Cc1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)nsc2c1.
What is the InChIKey of (2S,4R)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is JGTWHUHBFZGJLS-UTKZUKDTSA-N. The full InChI is InChI=1S/C27H24ClN3O5S/c28-25-18(16-5-7-22-23(11-16)36-9-8-35-22)2-1-3-20(25)29-26-19-6-4-15(10-24(19)37-30-26)13-31-14-17(32)12-21(31)27(33)34/h1-7,10-11,17,21,32H,8-9,12-14H2,(H,29,30)(H,33,34)/t17-,21+/m1/s1.
What are the key properties of (2S,4R)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 538.03 g/mol, XLogP of 5.15, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 164615386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).