2-amino-2-[2-(3-bromo-4-chloroanilino)-1,3-thiazol-4-yl]acetic acid

C11H9BrClN3O2S — CID 104528017

IUPAC2-amino-2-[2-(3-bromo-4-chloroanilino)-1,3-thiazol-4-yl]acetic acid
SMILESNC(C(=O)O)c1csc(Nc2ccc(Cl)c(Br)c2)n1
InChIInChI=1S/C11H9BrClN3O2S/c12-6-3-5(1-2-7(6)13)15-11-16-8(4-19-11)9(14)10(17)18/h1-4,9H,14H2,(H,15,16)(H,17,18)
InChIKeyISUJSRAJHGJSAJ-UHFFFAOYSA-N
MW362.64 g/mol
LogP3.39
Rot. Bonds4

About 2-amino-2-[2-(3-bromo-4-chloroanilino)-1,3-thiazol-4-yl]acetic acid

2-amino-2-[2-(3-bromo-4-chloroanilino)-1,3-thiazol-4-yl]acetic acid (PubChem CID 104528017) has the molecular formula C11H9BrClN3O2S and a molecular weight of 362.64 g/mol. Its IUPAC name is 2-amino-2-[2-(3-bromo-4-chloroanilino)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-amino-2-[2-(3-bromo-4-chloroanilino)-1,3-thiazol-4-yl]acetic acid
PubChem CID104528017
Molecular FormulaC11H9BrClN3O2S
Molecular Weight362.64 g/mol
Exact Mass360.93
IUPAC Name2-amino-2-[2-(3-bromo-4-chloroanilino)-1,3-thiazol-4-yl]acetic acid
SMILESNC(C(=O)O)c1csc(Nc2ccc(Cl)c(Br)c2)n1
InChIInChI=1S/C11H9BrClN3O2S/c12-6-3-5(1-2-7(6)13)15-11-16-8(4-19-11)9(14)10(17)18/h1-4,9H,14H2,(H,15,16)(H,17,18)
InChIKeyISUJSRAJHGJSAJ-UHFFFAOYSA-N
XLogP3.39
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.64
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]acetic acid
CID 113422990
2-amino-2-[2-(3-bromoanilino)-1,3-thiazol-4-yl]acetic acid
CID 113422994
2-amino-2-[2-(2,6-dibromoanilino)-1,3-thiazol-4-yl]acetic acid
CID 107604300
2-amino-2-[2-(4-bromo-2-chloroanilino)-1,3-thiazol-4-yl]acetic acid
CID 113423016
2-amino-2-[2-(2,5-dichloroanilino)-1,3-thiazol-4-yl]acetic acid
CID 104527348
2-amino-2-[2-(4-tert-butylanilino)-1,3-thiazol-4-yl]acetic acid
CID 104527370
ethyl 2-(3-bromo-4-chloroanilino)-1,3-thiazole-4-carboxylate
CID 80569528
2-amino-2-[2-(4-chloro-2-iodoanilino)-1,3-thiazol-4-yl]acetic acid
CID 107638526
2-amino-2-[2-(2-bromo-4,6-dimethylanilino)-1,3-thiazol-4-yl]acetic acid
CID 104528068
2-amino-2-[2-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-4-yl]acetic acid
CID 113422961
2-amino-2-[2-(3-methylbutan-2-ylamino)-1,3-thiazol-4-yl]acetic acid
CID 104527323
2-amino-2-[2-(2,2-dimethylhydrazinyl)-1,3-thiazol-4-yl]acetic acid
CID 104528096

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-(3-bromo-4-chloroanilino)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-amino-2-[2-(3-bromo-4-chloroanilino)-1,3-thiazol-4-yl]acetic acid (CID 104528017) is 2-amino-2-[2-(3-bromo-4-chloroanilino)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-amino-2-[2-(3-bromo-4-chloroanilino)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-amino-2-[2-(3-bromo-4-chloroanilino)-1,3-thiazol-4-yl]acetic acid is NC(C(=O)O)c1csc(Nc2ccc(Cl)c(Br)c2)n1.
What is the InChIKey of 2-amino-2-[2-(3-bromo-4-chloroanilino)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is ISUJSRAJHGJSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClN3O2S/c12-6-3-5(1-2-7(6)13)15-11-16-8(4-19-11)9(14)10(17)18/h1-4,9H,14H2,(H,15,16)(H,17,18).
What are the key properties of 2-amino-2-[2-(3-bromo-4-chloroanilino)-1,3-thiazol-4-yl]acetic acid?
2-amino-2-[2-(3-bromo-4-chloroanilino)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 362.64 g/mol, XLogP of 3.39, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-(3-bromo-4-chloroanilino)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 104528017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).