2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylideneamino]acetic acid

C22H16ClN3O3 — CID 175374643

IUPAC2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylideneamino]acetic acid
SMILESO=C(O)C/N=C/c1ccc2onc(Nc3cccc(-c4ccccc4)c3Cl)c2c1
InChIInChI=1S/C22H16ClN3O3/c23-21-16(15-5-2-1-3-6-15)7-4-8-18(21)25-22-17-11-14(12-24-13-20(27)28)9-10-19(17)29-26-22/h1-12H,13H2,(H,25,26)(H,27,28)/b24-12+
InChIKeyOSWMRMVYUQMTEZ-WYMPLXKRSA-N
MW405.84 g/mol
LogP5.40
Rot. Bonds6

About 2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylideneamino]acetic acid

2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylideneamino]acetic acid (PubChem CID 175374643) has the molecular formula C22H16ClN3O3 and a molecular weight of 405.84 g/mol. Its IUPAC name is 2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylideneamino]acetic acid.

Molecular Properties

Compound Name2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylideneamino]acetic acid
PubChem CID175374643
Molecular FormulaC22H16ClN3O3
Molecular Weight405.84 g/mol
Exact Mass405.09
IUPAC Name2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylideneamino]acetic acid
SMILESO=C(O)C/N=C/c1ccc2onc(Nc3cccc(-c4ccccc4)c3Cl)c2c1
InChIInChI=1S/C22H16ClN3O3/c23-21-16(15-5-2-1-3-6-15)7-4-8-18(21)25-22-17-11-14(12-24-13-20(27)28)9-10-19(17)29-26-22/h1-12H,13H2,(H,25,26)(H,27,28)/b24-12+
InChIKeyOSWMRMVYUQMTEZ-WYMPLXKRSA-N
XLogP5.40
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.84
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid
CID 166635628
1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]azetidine-2-carboxylic acid
CID 166632528
(2S)-2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-6-yl]methylamino]-3-hydroxypropanoic acid
CID 166627646
5-[1-amino-2-[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]ethenyl]pyrrolidin-2-one
CID 175374610
(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
N-[2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]ethyl]acetamide
CID 175259745
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-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]propane-1,2-diol
CID 175259711
2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]propanoic acid
CID 175259809
2-[[7-(2-chloro-3-phenylanilino)furo[2,3-c]pyridin-3-yl]methylamino]ethanol
CID 146339585
2-[[3-(2-chloro-3-phenylanilino)-1-methylindazol-6-yl]amino]-3-hydroxybutanoic acid
CID 175259805

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylideneamino]acetic acid?
The IUPAC name of 2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylideneamino]acetic acid (CID 175374643) is 2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylideneamino]acetic acid.
What is the SMILES notation for 2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylideneamino]acetic acid?
The canonical SMILES for 2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylideneamino]acetic acid is O=C(O)C/N=C/c1ccc2onc(Nc3cccc(-c4ccccc4)c3Cl)c2c1.
What is the InChIKey of 2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylideneamino]acetic acid?
The InChIKey is OSWMRMVYUQMTEZ-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H16ClN3O3/c23-21-16(15-5-2-1-3-6-15)7-4-8-18(21)25-22-17-11-14(12-24-13-20(27)28)9-10-19(17)29-26-22/h1-12H,13H2,(H,25,26)(H,27,28)/b24-12+.
What are the key properties of 2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylideneamino]acetic acid?
2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylideneamino]acetic acid has a molecular weight of 405.84 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylideneamino]acetic acid is sourced from PubChem (CID 175374643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).