(2R)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methylamino]-3-hydroxypropanoic acid

C25H22ClN3O5S — CID 164612214

IUPAC(2R)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methylamino]-3-hydroxypropanoic acid
SMILESO=C(O)[C@@H](CO)NCc1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)nsc2c1
InChIInChI=1S/C25H22ClN3O5S/c26-23-16(15-5-7-20-21(11-15)34-9-8-33-20)2-1-3-18(23)28-24-17-6-4-14(10-22(17)35-29-24)12-27-19(13-30)25(31)32/h1-7,10-11,19,27,30H,8-9,12-13H2,(H,28,29)(H,31,32)/t19-/m1/s1
InChIKeyHGTSURGJMRLBJS-LJQANCHMSA-N
MW511.99 g/mol
LogP4.67
Rot. Bonds8

About (2R)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methylamino]-3-hydroxypropanoic acid

(2R)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methylamino]-3-hydroxypropanoic acid (PubChem CID 164612214) has the molecular formula C25H22ClN3O5S and a molecular weight of 511.99 g/mol. Its IUPAC name is (2R)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methylamino]-3-hydroxypropanoic acid
PubChem CID164612214
Molecular FormulaC25H22ClN3O5S
Molecular Weight511.99 g/mol
Exact Mass511.10
IUPAC Name(2R)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methylamino]-3-hydroxypropanoic acid
SMILESO=C(O)[C@@H](CO)NCc1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)nsc2c1
InChIInChI=1S/C25H22ClN3O5S/c26-23-16(15-5-7-20-21(11-15)34-9-8-33-20)2-1-3-18(23)28-24-17-6-4-14(10-22(17)35-29-24)12-27-19(13-30)25(31)32/h1-7,10-11,19,27,30H,8-9,12-13H2,(H,28,29)(H,31,32)/t19-/m1/s1
InChIKeyHGTSURGJMRLBJS-LJQANCHMSA-N
XLogP4.67
TPSA112.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.99
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methylamino]-3-hydroxypropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methylamino]-3-hydroxypropanoic acid (CID 164612214) is (2R)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methylamino]-3-hydroxypropanoic acid is O=C(O)[C@@H](CO)NCc1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)nsc2c1.
What is the InChIKey of (2R)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methylamino]-3-hydroxypropanoic acid?
The InChIKey is HGTSURGJMRLBJS-LJQANCHMSA-N. The full InChI is InChI=1S/C25H22ClN3O5S/c26-23-16(15-5-7-20-21(11-15)34-9-8-33-20)2-1-3-18(23)28-24-17-6-4-14(10-22(17)35-29-24)12-27-19(13-30)25(31)32/h1-7,10-11,19,27,30H,8-9,12-13H2,(H,28,29)(H,31,32)/t19-/m1/s1.
What are the key properties of (2R)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methylamino]-3-hydroxypropanoic acid?
(2R)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 511.99 g/mol, XLogP of 4.67, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 164612214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).