methyl 2-[2-(3-amino-4-chloroanilino)-1,3-thiazol-4-yl]acetate

C12H12ClN3O2S — CID 82059201

IUPACmethyl 2-[2-(3-amino-4-chloroanilino)-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(Nc2ccc(Cl)c(N)c2)n1
InChIInChI=1S/C12H12ClN3O2S/c1-18-11(17)5-8-6-19-12(16-8)15-7-2-3-9(13)10(14)4-7/h2-4,6H,5,14H2,1H3,(H,15,16)
InChIKeyPNAKZVZKDIPWNR-UHFFFAOYSA-N
MW297.77 g/mol
LogP2.84
Rot. Bonds4

About methyl 2-[2-(3-amino-4-chloroanilino)-1,3-thiazol-4-yl]acetate

methyl 2-[2-(3-amino-4-chloroanilino)-1,3-thiazol-4-yl]acetate (PubChem CID 82059201) has the molecular formula C12H12ClN3O2S and a molecular weight of 297.77 g/mol. Its IUPAC name is methyl 2-[2-(3-amino-4-chloroanilino)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(3-amino-4-chloroanilino)-1,3-thiazol-4-yl]acetate
PubChem CID82059201
Molecular FormulaC12H12ClN3O2S
Molecular Weight297.77 g/mol
Exact Mass297.03
IUPAC Namemethyl 2-[2-(3-amino-4-chloroanilino)-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(Nc2ccc(Cl)c(N)c2)n1
InChIInChI=1S/C12H12ClN3O2S/c1-18-11(17)5-8-6-19-12(16-8)15-7-2-3-9(13)10(14)4-7/h2-4,6H,5,14H2,1H3,(H,15,16)
InChIKeyPNAKZVZKDIPWNR-UHFFFAOYSA-N
XLogP2.84
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.77
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-(3,4-dichloroanilino)-1,3-thiazol-4-yl]acetate
CID 75176428
ethyl 2-[2-(4-chloro-3-fluoroanilino)-1,3-thiazol-4-yl]acetate
CID 80575899
methyl 2-[2-(4-propan-2-ylanilino)-1,3-thiazol-4-yl]acetate
CID 112724647
methyl 2-[2-(2,4,6-trichloroanilino)-1,3-thiazol-4-yl]acetate
CID 80574111
methyl 2-[2-(4-bromo-2,6-dichloroanilino)-1,3-thiazol-4-yl]acetate
CID 80574213
methyl 3-[2-(3-chloro-4-methylanilino)-1,3-thiazol-4-yl]propanoate
CID 107039867
methyl 2-[2-[(2-chloro-5-hydroxybenzoyl)amino]-1,3-thiazol-4-yl]acetate
CID 106502724
ethyl 2-[2-(4-propylanilino)-1,3-thiazol-4-yl]acetate
CID 80574423
ethyl 2-[2-(4-carbamoylanilino)-1,3-thiazol-4-yl]acetate
CID 80574072
methyl 2-[2-(3-chloro-4-methoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 80574115
ethyl 2-[2-(3-carbamoylanilino)-1,3-thiazol-4-yl]acetate
CID 107810524
ethyl 2-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]acetate
CID 84564759

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-amino-4-chloroanilino)-1,3-thiazol-4-yl]acetate?
The IUPAC name of methyl 2-[2-(3-amino-4-chloroanilino)-1,3-thiazol-4-yl]acetate (CID 82059201) is methyl 2-[2-(3-amino-4-chloroanilino)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-(3-amino-4-chloroanilino)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for methyl 2-[2-(3-amino-4-chloroanilino)-1,3-thiazol-4-yl]acetate is COC(=O)Cc1csc(Nc2ccc(Cl)c(N)c2)n1.
What is the InChIKey of methyl 2-[2-(3-amino-4-chloroanilino)-1,3-thiazol-4-yl]acetate?
The InChIKey is PNAKZVZKDIPWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2S/c1-18-11(17)5-8-6-19-12(16-8)15-7-2-3-9(13)10(14)4-7/h2-4,6H,5,14H2,1H3,(H,15,16).
What are the key properties of methyl 2-[2-(3-amino-4-chloroanilino)-1,3-thiazol-4-yl]acetate?
methyl 2-[2-(3-amino-4-chloroanilino)-1,3-thiazol-4-yl]acetate has a molecular weight of 297.77 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-amino-4-chloroanilino)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 82059201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).