(2S)-2-[[3-[3-(1,3-benzodioxol-5-yl)-2-chloroanilino]-1,2-benzothiazol-6-yl]methylamino]-3-hydroxypropanoic acid

C24H20ClN3O5S — CID 164614774

IUPAC(2S)-2-[[3-[3-(1,3-benzodioxol-5-yl)-2-chloroanilino]-1,2-benzothiazol-6-yl]methylamino]-3-hydroxypropanoic acid
SMILESO=C(O)[C@H](CO)NCc1ccc2c(Nc3cccc(-c4ccc5c(c4)OCO5)c3Cl)nsc2c1
InChIInChI=1S/C24H20ClN3O5S/c25-22-15(14-5-7-19-20(9-14)33-12-32-19)2-1-3-17(22)27-23-16-6-4-13(8-21(16)34-28-23)10-26-18(11-29)24(30)31/h1-9,18,26,29H,10-12H2,(H,27,28)(H,30,31)/t18-/m0/s1
InChIKeyMJDGEFYPQAKMQB-SFHVURJKSA-N
MW497.96 g/mol
LogP4.62
Rot. Bonds8

About (2S)-2-[[3-[3-(1,3-benzodioxol-5-yl)-2-chloroanilino]-1,2-benzothiazol-6-yl]methylamino]-3-hydroxypropanoic acid

(2S)-2-[[3-[3-(1,3-benzodioxol-5-yl)-2-chloroanilino]-1,2-benzothiazol-6-yl]methylamino]-3-hydroxypropanoic acid (PubChem CID 164614774) has the molecular formula C24H20ClN3O5S and a molecular weight of 497.96 g/mol. Its IUPAC name is (2S)-2-[[3-[3-(1,3-benzodioxol-5-yl)-2-chloroanilino]-1,2-benzothiazol-6-yl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[3-(1,3-benzodioxol-5-yl)-2-chloroanilino]-1,2-benzothiazol-6-yl]methylamino]-3-hydroxypropanoic acid
PubChem CID164614774
Molecular FormulaC24H20ClN3O5S
Molecular Weight497.96 g/mol
Exact Mass497.08
IUPAC Name(2S)-2-[[3-[3-(1,3-benzodioxol-5-yl)-2-chloroanilino]-1,2-benzothiazol-6-yl]methylamino]-3-hydroxypropanoic acid
SMILESO=C(O)[C@H](CO)NCc1ccc2c(Nc3cccc(-c4ccc5c(c4)OCO5)c3Cl)nsc2c1
InChIInChI=1S/C24H20ClN3O5S/c25-22-15(14-5-7-19-20(9-14)33-12-32-19)2-1-3-17(22)27-23-16-6-4-13(8-21(16)34-28-23)10-26-18(11-29)24(30)31/h1-9,18,26,29H,10-12H2,(H,27,28)(H,30,31)/t18-/m0/s1
InChIKeyMJDGEFYPQAKMQB-SFHVURJKSA-N
XLogP4.62
TPSA112.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.96
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[3-[3-(1,3-benzodioxol-5-yl)-2-chloroanilino]-1,2-benzothiazol-6-yl]methylamino]-3-hydroxypropanoic 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)-2-[[3-[3-(1,3-benzodioxol-5-yl)-2-chloroanilino]-1,2-benzothiazol-6-yl]methylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[3-[3-(1,3-benzodioxol-5-yl)-2-chloroanilino]-1,2-benzothiazol-6-yl]methylamino]-3-hydroxypropanoic acid (CID 164614774) is (2S)-2-[[3-[3-(1,3-benzodioxol-5-yl)-2-chloroanilino]-1,2-benzothiazol-6-yl]methylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[3-[3-(1,3-benzodioxol-5-yl)-2-chloroanilino]-1,2-benzothiazol-6-yl]methylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[3-[3-(1,3-benzodioxol-5-yl)-2-chloroanilino]-1,2-benzothiazol-6-yl]methylamino]-3-hydroxypropanoic acid is O=C(O)[C@H](CO)NCc1ccc2c(Nc3cccc(-c4ccc5c(c4)OCO5)c3Cl)nsc2c1.
What is the InChIKey of (2S)-2-[[3-[3-(1,3-benzodioxol-5-yl)-2-chloroanilino]-1,2-benzothiazol-6-yl]methylamino]-3-hydroxypropanoic acid?
The InChIKey is MJDGEFYPQAKMQB-SFHVURJKSA-N. The full InChI is InChI=1S/C24H20ClN3O5S/c25-22-15(14-5-7-19-20(9-14)33-12-32-19)2-1-3-17(22)27-23-16-6-4-13(8-21(16)34-28-23)10-26-18(11-29)24(30)31/h1-9,18,26,29H,10-12H2,(H,27,28)(H,30,31)/t18-/m0/s1.
What are the key properties of (2S)-2-[[3-[3-(1,3-benzodioxol-5-yl)-2-chloroanilino]-1,2-benzothiazol-6-yl]methylamino]-3-hydroxypropanoic acid?
(2S)-2-[[3-[3-(1,3-benzodioxol-5-yl)-2-chloroanilino]-1,2-benzothiazol-6-yl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 497.96 g/mol, XLogP of 4.62, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[3-(1,3-benzodioxol-5-yl)-2-chloroanilino]-1,2-benzothiazol-6-yl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 164614774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).