2-[[3-(2-chloro-3-phenylanilino)-[1,2]thiazolo[4,5-b]pyridin-6-yl]amino]-3-hydroxybutanoic acid

C22H19ClN4O3S — CID 175734067

IUPAC2-[[3-(2-chloro-3-phenylanilino)-[1,2]thiazolo[4,5-b]pyridin-6-yl]amino]-3-hydroxybutanoic acid
SMILESCC(O)C(Nc1cnc2c(Nc3cccc(-c4ccccc4)c3Cl)nsc2c1)C(=O)O
InChIInChI=1S/C22H19ClN4O3S/c1-12(28)19(22(29)30)25-14-10-17-20(24-11-14)21(27-31-17)26-16-9-5-8-15(18(16)23)13-6-3-2-4-7-13/h2-12,19,25,28H,1H3,(H,26,27)(H,29,30)
InChIKeyXQUSISVLGRNGNS-UHFFFAOYSA-N
MW454.94 g/mol
LogP5.00
Rot. Bonds7

About 2-[[3-(2-chloro-3-phenylanilino)-[1,2]thiazolo[4,5-b]pyridin-6-yl]amino]-3-hydroxybutanoic acid

2-[[3-(2-chloro-3-phenylanilino)-[1,2]thiazolo[4,5-b]pyridin-6-yl]amino]-3-hydroxybutanoic acid (PubChem CID 175734067) has the molecular formula C22H19ClN4O3S and a molecular weight of 454.94 g/mol. Its IUPAC name is 2-[[3-(2-chloro-3-phenylanilino)-[1,2]thiazolo[4,5-b]pyridin-6-yl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[3-(2-chloro-3-phenylanilino)-[1,2]thiazolo[4,5-b]pyridin-6-yl]amino]-3-hydroxybutanoic acid
PubChem CID175734067
Molecular FormulaC22H19ClN4O3S
Molecular Weight454.94 g/mol
Exact Mass454.09
IUPAC Name2-[[3-(2-chloro-3-phenylanilino)-[1,2]thiazolo[4,5-b]pyridin-6-yl]amino]-3-hydroxybutanoic acid
SMILESCC(O)C(Nc1cnc2c(Nc3cccc(-c4ccccc4)c3Cl)nsc2c1)C(=O)O
InChIInChI=1S/C22H19ClN4O3S/c1-12(28)19(22(29)30)25-14-10-17-20(24-11-14)21(27-31-17)26-16-9-5-8-15(18(16)23)13-6-3-2-4-7-13/h2-12,19,25,28H,1H3,(H,26,27)(H,29,30)
InChIKeyXQUSISVLGRNGNS-UHFFFAOYSA-N
XLogP5.00
TPSA107.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.94
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[[3-(2-chloro-3-phenylanilino)-[1,2]thiazolo[4,5-b]pyridin-6-yl]amino]-3-hydroxybutanoic acid with MolForge

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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
2-[[3-(2-chloro-3-phenylanilino)-1-methylpyrazolo[4,3-b]pyridin-6-yl]amino]-3-hydroxybutanoic acid
CID 175259739
2-[[3-(2-chloro-3-phenylanilino)-1-methylindazol-6-yl]amino]-3-hydroxybutanoic acid
CID 175259805
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
(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
(2S)-2-[[3-(2-bromo-3-phenylanilino)-[1,2]thiazolo[4,5-b]pyrazin-6-yl]methylideneamino]-3-hydroxypropanoic acid
CID 175232206
2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methylideneamino]propanoic acid
CID 175244406
(2S)-2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-6-yl]methylamino]-3-hydroxypropanoic acid
CID 166627646
N-(2-chloro-3-phenylphenyl)-2-(propylaminomethyl)-[1,3]thiazolo[5,4-c]pyridin-4-amine
CID 163732796
N-(2-chloro-3-phenylphenyl)-1,2-benzoxazol-3-amine
CID 175835015
(2S,3S)-2-(acridin-9-ylamino)-3-hydroxybutanoic acid
CID 7722645
2-[[7-(2-chloro-3-phenylanilino)furo[2,3-c]pyridin-3-yl]methylamino]ethanol
CID 146339585

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-chloro-3-phenylanilino)-[1,2]thiazolo[4,5-b]pyridin-6-yl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[3-(2-chloro-3-phenylanilino)-[1,2]thiazolo[4,5-b]pyridin-6-yl]amino]-3-hydroxybutanoic acid (CID 175734067) is 2-[[3-(2-chloro-3-phenylanilino)-[1,2]thiazolo[4,5-b]pyridin-6-yl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[3-(2-chloro-3-phenylanilino)-[1,2]thiazolo[4,5-b]pyridin-6-yl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[3-(2-chloro-3-phenylanilino)-[1,2]thiazolo[4,5-b]pyridin-6-yl]amino]-3-hydroxybutanoic acid is CC(O)C(Nc1cnc2c(Nc3cccc(-c4ccccc4)c3Cl)nsc2c1)C(=O)O.
What is the InChIKey of 2-[[3-(2-chloro-3-phenylanilino)-[1,2]thiazolo[4,5-b]pyridin-6-yl]amino]-3-hydroxybutanoic acid?
The InChIKey is XQUSISVLGRNGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3S/c1-12(28)19(22(29)30)25-14-10-17-20(24-11-14)21(27-31-17)26-16-9-5-8-15(18(16)23)13-6-3-2-4-7-13/h2-12,19,25,28H,1H3,(H,26,27)(H,29,30).
What are the key properties of 2-[[3-(2-chloro-3-phenylanilino)-[1,2]thiazolo[4,5-b]pyridin-6-yl]amino]-3-hydroxybutanoic acid?
2-[[3-(2-chloro-3-phenylanilino)-[1,2]thiazolo[4,5-b]pyridin-6-yl]amino]-3-hydroxybutanoic acid has a molecular weight of 454.94 g/mol, XLogP of 5.00, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-chloro-3-phenylanilino)-[1,2]thiazolo[4,5-b]pyridin-6-yl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 175734067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).