(2S)-2-[[3-(2-bromo-3-phenylanilino)-[1,2]thiazolo[4,5-b]pyrazin-6-yl]methylideneamino]-3-hydroxypropanoic acid

C21H16BrN5O3S — CID 175232206

IUPAC(2S)-2-[[3-(2-bromo-3-phenylanilino)-[1,2]thiazolo[4,5-b]pyrazin-6-yl]methylideneamino]-3-hydroxypropanoic acid
SMILESO=C(O)[C@H](CO)/N=C/c1cnc2c(Nc3cccc(-c4ccccc4)c3Br)nsc2n1
InChIInChI=1S/C21H16BrN5O3S/c22-17-14(12-5-2-1-3-6-12)7-4-8-15(17)26-19-18-20(31-27-19)25-13(10-24-18)9-23-16(11-28)21(29)30/h1-10,16,28H,11H2,(H,26,27)(H,29,30)/b23-9+/t16-/m0/s1
InChIKeyDASDJNODQGIGHA-ZLAIJAOWSA-N
MW498.36 g/mol
LogP4.12
Rot. Bonds7

About (2S)-2-[[3-(2-bromo-3-phenylanilino)-[1,2]thiazolo[4,5-b]pyrazin-6-yl]methylideneamino]-3-hydroxypropanoic acid

(2S)-2-[[3-(2-bromo-3-phenylanilino)-[1,2]thiazolo[4,5-b]pyrazin-6-yl]methylideneamino]-3-hydroxypropanoic acid (PubChem CID 175232206) has the molecular formula C21H16BrN5O3S and a molecular weight of 498.36 g/mol. Its IUPAC name is (2S)-2-[[3-(2-bromo-3-phenylanilino)-[1,2]thiazolo[4,5-b]pyrazin-6-yl]methylideneamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(2-bromo-3-phenylanilino)-[1,2]thiazolo[4,5-b]pyrazin-6-yl]methylideneamino]-3-hydroxypropanoic acid
PubChem CID175232206
Molecular FormulaC21H16BrN5O3S
Molecular Weight498.36 g/mol
Exact Mass497.02
IUPAC Name(2S)-2-[[3-(2-bromo-3-phenylanilino)-[1,2]thiazolo[4,5-b]pyrazin-6-yl]methylideneamino]-3-hydroxypropanoic acid
SMILESO=C(O)[C@H](CO)/N=C/c1cnc2c(Nc3cccc(-c4ccccc4)c3Br)nsc2n1
InChIInChI=1S/C21H16BrN5O3S/c22-17-14(12-5-2-1-3-6-12)7-4-8-15(17)26-19-18-20(31-27-19)25-13(10-24-18)9-23-16(11-28)21(29)30/h1-10,16,28H,11H2,(H,26,27)(H,29,30)/b23-9+/t16-/m0/s1
InChIKeyDASDJNODQGIGHA-ZLAIJAOWSA-N
XLogP4.12
TPSA120.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.36
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(2-chloro-3-phenylanilino)-[1,2]thiazolo[4,5-b]pyridin-6-yl]amino]-3-hydroxybutanoic acid
CID 175734067
(2S)-2-[(3-bromoquinolin-8-yl)carbamoylamino]-3-hydroxypropanoic acid
CID 104893264
(2S)-2-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1,2-benzoxazol-6-yl]methylideneamino]-3-hydroxypropanoic acid
CID 175374639
(2S)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1H-indazol-6-yl]methylideneamino]-3-hydroxypropanoic acid
CID 175259716
5-bromo-N-(3-phenyl-2-propylphenyl)pyridine-2-carboxamide
CID 129274026
N-(2-phenylphenyl)-N'-(quinolin-3-ylmethylideneamino)oxamide
CID 3722369
3-(ethylaminomethyl)-N-(2-methyl-3-phenylphenyl)-1,7-naphthyridin-8-amine
CID 146304542
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-bromo-1-ethyl-3-phenylbenzene
CID 174683375
(2S)-3-hydroxy-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]propanoic acid;methanol;oxovanadium
CID 135497072
2-(2,6-diphenylphenyl)acetic acid
CID 69422987

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(2-bromo-3-phenylanilino)-[1,2]thiazolo[4,5-b]pyrazin-6-yl]methylideneamino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[3-(2-bromo-3-phenylanilino)-[1,2]thiazolo[4,5-b]pyrazin-6-yl]methylideneamino]-3-hydroxypropanoic acid (CID 175232206) is (2S)-2-[[3-(2-bromo-3-phenylanilino)-[1,2]thiazolo[4,5-b]pyrazin-6-yl]methylideneamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[3-(2-bromo-3-phenylanilino)-[1,2]thiazolo[4,5-b]pyrazin-6-yl]methylideneamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[3-(2-bromo-3-phenylanilino)-[1,2]thiazolo[4,5-b]pyrazin-6-yl]methylideneamino]-3-hydroxypropanoic acid is O=C(O)[C@H](CO)/N=C/c1cnc2c(Nc3cccc(-c4ccccc4)c3Br)nsc2n1.
What is the InChIKey of (2S)-2-[[3-(2-bromo-3-phenylanilino)-[1,2]thiazolo[4,5-b]pyrazin-6-yl]methylideneamino]-3-hydroxypropanoic acid?
The InChIKey is DASDJNODQGIGHA-ZLAIJAOWSA-N. The full InChI is InChI=1S/C21H16BrN5O3S/c22-17-14(12-5-2-1-3-6-12)7-4-8-15(17)26-19-18-20(31-27-19)25-13(10-24-18)9-23-16(11-28)21(29)30/h1-10,16,28H,11H2,(H,26,27)(H,29,30)/b23-9+/t16-/m0/s1.
What are the key properties of (2S)-2-[[3-(2-bromo-3-phenylanilino)-[1,2]thiazolo[4,5-b]pyrazin-6-yl]methylideneamino]-3-hydroxypropanoic acid?
(2S)-2-[[3-(2-bromo-3-phenylanilino)-[1,2]thiazolo[4,5-b]pyrazin-6-yl]methylideneamino]-3-hydroxypropanoic acid has a molecular weight of 498.36 g/mol, XLogP of 4.12, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(2-bromo-3-phenylanilino)-[1,2]thiazolo[4,5-b]pyrazin-6-yl]methylideneamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 175232206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).