2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,2]thiazolo[4,5-b]pyridin-6-yl]amino]-3-hydroxy-2-methylpropanoic acid

C24H21ClN4O5S — CID 175734095

IUPAC2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,2]thiazolo[4,5-b]pyridin-6-yl]amino]-3-hydroxy-2-methylpropanoic acid
SMILESCC(CO)(Nc1cnc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)nsc2c1)C(=O)O
InChIInChI=1S/C24H21ClN4O5S/c1-24(12-30,23(31)32)28-14-10-19-21(26-11-14)22(29-35-19)27-16-4-2-3-15(20(16)25)13-5-6-17-18(9-13)34-8-7-33-17/h2-6,9-11,28,30H,7-8,12H2,1H3,(H,27,29)(H,31,32)
InChIKeyBXYIBBLRHYYZAY-UHFFFAOYSA-N
MW512.98 g/mol
LogP4.77
Rot. Bonds7

About 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,2]thiazolo[4,5-b]pyridin-6-yl]amino]-3-hydroxy-2-methylpropanoic acid

2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,2]thiazolo[4,5-b]pyridin-6-yl]amino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 175734095) has the molecular formula C24H21ClN4O5S and a molecular weight of 512.98 g/mol. Its IUPAC name is 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,2]thiazolo[4,5-b]pyridin-6-yl]amino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,2]thiazolo[4,5-b]pyridin-6-yl]amino]-3-hydroxy-2-methylpropanoic acid
PubChem CID175734095
Molecular FormulaC24H21ClN4O5S
Molecular Weight512.98 g/mol
Exact Mass512.09
IUPAC Name2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,2]thiazolo[4,5-b]pyridin-6-yl]amino]-3-hydroxy-2-methylpropanoic acid
SMILESCC(CO)(Nc1cnc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)nsc2c1)C(=O)O
InChIInChI=1S/C24H21ClN4O5S/c1-24(12-30,23(31)32)28-14-10-19-21(26-11-14)22(29-35-19)27-16-4-2-3-15(20(16)25)13-5-6-17-18(9-13)34-8-7-33-17/h2-6,9-11,28,30H,7-8,12H2,1H3,(H,27,29)(H,31,32)
InChIKeyBXYIBBLRHYYZAY-UHFFFAOYSA-N
XLogP4.77
TPSA125.83 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.98
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,2]thiazolo[4,5-b]pyridin-6-yl]amino]-3-hydroxy-2-methylpropanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,2]thiazolo[4,5-b]pyridin-6-yl]amino]-3-hydroxybutanoic acid
CID 175734073
N-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-[1,2]thiazolo[4,5-b]pyridin-3-amine
CID 175734090
2-[[3-(2-chloro-3-phenylanilino)-[1,2]thiazolo[4,5-b]pyridin-6-yl]amino]-3-hydroxybutanoic acid
CID 175734067
(2S)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methylamino]-3-methylbutanoic acid
CID 164621229
2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methylideneamino]propanoic acid
CID 175244406
3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridine-6-carbaldehyde
CID 164519725
2-[[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]ethanol
CID 146339389
5-[1-amino-2-[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,2]thiazolo[4,5-b]pyrazin-5-yl]ethenyl]pyrrolidin-2-one
CID 175232226
3-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridin-6-yl]methylideneamino]propane-1,2-diol
CID 175259737
[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]phenyl]-(1,2-thiazol-3-yl)methanone
CID 175766469
N-[2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]amino]ethyl]acetamide
CID 175259793
(2S,4R)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridin-6-yl]-hydroxymethyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 175259814

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,2]thiazolo[4,5-b]pyridin-6-yl]amino]-3-hydroxy-2-methylpropanoic acid?
The IUPAC name of 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,2]thiazolo[4,5-b]pyridin-6-yl]amino]-3-hydroxy-2-methylpropanoic acid (CID 175734095) is 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,2]thiazolo[4,5-b]pyridin-6-yl]amino]-3-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,2]thiazolo[4,5-b]pyridin-6-yl]amino]-3-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,2]thiazolo[4,5-b]pyridin-6-yl]amino]-3-hydroxy-2-methylpropanoic acid is CC(CO)(Nc1cnc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)nsc2c1)C(=O)O.
What is the InChIKey of 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,2]thiazolo[4,5-b]pyridin-6-yl]amino]-3-hydroxy-2-methylpropanoic acid?
The InChIKey is BXYIBBLRHYYZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O5S/c1-24(12-30,23(31)32)28-14-10-19-21(26-11-14)22(29-35-19)27-16-4-2-3-15(20(16)25)13-5-6-17-18(9-13)34-8-7-33-17/h2-6,9-11,28,30H,7-8,12H2,1H3,(H,27,29)(H,31,32).
What are the key properties of 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,2]thiazolo[4,5-b]pyridin-6-yl]amino]-3-hydroxy-2-methylpropanoic acid?
2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,2]thiazolo[4,5-b]pyridin-6-yl]amino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 512.98 g/mol, XLogP of 4.77, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,2]thiazolo[4,5-b]pyridin-6-yl]amino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 175734095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).