2-amino-2-[2-(4-chloro-2-iodoanilino)-1,3-thiazol-4-yl]acetic acid

C11H9ClIN3O2S — CID 107638526

IUPAC2-amino-2-[2-(4-chloro-2-iodoanilino)-1,3-thiazol-4-yl]acetic acid
SMILESNC(C(=O)O)c1csc(Nc2ccc(Cl)cc2I)n1
InChIInChI=1S/C11H9ClIN3O2S/c12-5-1-2-7(6(13)3-5)15-11-16-8(4-19-11)9(14)10(17)18/h1-4,9H,14H2,(H,15,16)(H,17,18)
InChIKeyVHHAESPVSDMJMO-UHFFFAOYSA-N
MW409.64 g/mol
LogP3.23
Rot. Bonds4

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

2-amino-2-[2-(4-chloro-2-iodoanilino)-1,3-thiazol-4-yl]acetic acid (PubChem CID 107638526) has the molecular formula C11H9ClIN3O2S and a molecular weight of 409.64 g/mol. Its IUPAC name is 2-amino-2-[2-(4-chloro-2-iodoanilino)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-amino-2-[2-(4-chloro-2-iodoanilino)-1,3-thiazol-4-yl]acetic acid
PubChem CID107638526
Molecular FormulaC11H9ClIN3O2S
Molecular Weight409.64 g/mol
Exact Mass408.91
IUPAC Name2-amino-2-[2-(4-chloro-2-iodoanilino)-1,3-thiazol-4-yl]acetic acid
SMILESNC(C(=O)O)c1csc(Nc2ccc(Cl)cc2I)n1
InChIInChI=1S/C11H9ClIN3O2S/c12-5-1-2-7(6(13)3-5)15-11-16-8(4-19-11)9(14)10(17)18/h1-4,9H,14H2,(H,15,16)(H,17,18)
InChIKeyVHHAESPVSDMJMO-UHFFFAOYSA-N
XLogP3.23
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.64
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-[2-(2,5-dichloroanilino)-1,3-thiazol-4-yl]acetic acid
CID 104527348
2-amino-2-[2-(4-bromo-2-chloroanilino)-1,3-thiazol-4-yl]acetic acid
CID 113423016
2-amino-2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]acetic acid
CID 113422990
2-[2-(4-chloro-2-iodoanilino)-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 107638521
2-amino-2-[2-(3-bromo-4-chloroanilino)-1,3-thiazol-4-yl]acetic acid
CID 104528017
2-amino-2-[2-[(4-methyl-3-pyridinyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 104527885
2-amino-2-[2-(2,6-dibromoanilino)-1,3-thiazol-4-yl]acetic acid
CID 107604300
2-amino-2-[2-(3-bromoanilino)-1,3-thiazol-4-yl]acetic acid
CID 113422994
2-amino-2-[2-(4-tert-butylanilino)-1,3-thiazol-4-yl]acetic acid
CID 104527370
2-amino-2-[2-(2,2-dimethylhydrazinyl)-1,3-thiazol-4-yl]acetic acid
CID 104528096
2-amino-2-[2-(3-methylbutan-2-ylamino)-1,3-thiazol-4-yl]acetic acid
CID 104527323
2-amino-2-[2-(2-bromo-4,6-dimethylanilino)-1,3-thiazol-4-yl]acetic acid
CID 104528068

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-(4-chloro-2-iodoanilino)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-amino-2-[2-(4-chloro-2-iodoanilino)-1,3-thiazol-4-yl]acetic acid (CID 107638526) is 2-amino-2-[2-(4-chloro-2-iodoanilino)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-amino-2-[2-(4-chloro-2-iodoanilino)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-amino-2-[2-(4-chloro-2-iodoanilino)-1,3-thiazol-4-yl]acetic acid is NC(C(=O)O)c1csc(Nc2ccc(Cl)cc2I)n1.
What is the InChIKey of 2-amino-2-[2-(4-chloro-2-iodoanilino)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is VHHAESPVSDMJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClIN3O2S/c12-5-1-2-7(6(13)3-5)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-(4-chloro-2-iodoanilino)-1,3-thiazol-4-yl]acetic acid?
2-amino-2-[2-(4-chloro-2-iodoanilino)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 409.64 g/mol, XLogP of 3.23, 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-(4-chloro-2-iodoanilino)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 107638526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).