methyl 2-(4-fluoro-2-iodoanilino)-1,3-thiazole-5-carboxylate

C11H8FIN2O2S — CID 80572767

IUPACmethyl 2-(4-fluoro-2-iodoanilino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(Nc2ccc(F)cc2I)s1
InChIInChI=1S/C11H8FIN2O2S/c1-17-10(16)9-5-14-11(18-9)15-8-3-2-6(12)4-7(8)13/h2-5H,1H3,(H,14,15)
InChIKeyMQGFIILCMULMHJ-UHFFFAOYSA-N
MW378.17 g/mol
LogP3.42
Rot. Bonds3

About methyl 2-(4-fluoro-2-iodoanilino)-1,3-thiazole-5-carboxylate

methyl 2-(4-fluoro-2-iodoanilino)-1,3-thiazole-5-carboxylate (PubChem CID 80572767) has the molecular formula C11H8FIN2O2S and a molecular weight of 378.17 g/mol. Its IUPAC name is methyl 2-(4-fluoro-2-iodoanilino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-fluoro-2-iodoanilino)-1,3-thiazole-5-carboxylate
PubChem CID80572767
Molecular FormulaC11H8FIN2O2S
Molecular Weight378.17 g/mol
Exact Mass377.93
IUPAC Namemethyl 2-(4-fluoro-2-iodoanilino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(Nc2ccc(F)cc2I)s1
InChIInChI=1S/C11H8FIN2O2S/c1-17-10(16)9-5-14-11(18-9)15-8-3-2-6(12)4-7(8)13/h2-5H,1H3,(H,14,15)
InChIKeyMQGFIILCMULMHJ-UHFFFAOYSA-N
XLogP3.42
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.17
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2,4,5-trifluoroanilino)-1,3-thiazole-5-carboxylate
CID 80571341
methyl 2-(5-chloro-2-fluoroanilino)-1,3-thiazole-5-carboxylate
CID 80572347
methyl 2-(2-fluoro-5-methylanilino)-1,3-thiazole-5-carboxylate
CID 80572029
methyl 2-(3-iodo-2-methylanilino)-1,3-thiazole-5-carboxylate
CID 114258140
methyl 2-[4-bromo-2-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate
CID 80572325
methyl 2-(2-methylsulfanylanilino)-1,3-thiazole-5-carboxylate
CID 107647034
methyl 2-[2-chloro-4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate
CID 80571913
methyl 2-[(2-methyl-3-pyridinyl)amino]-1,3-thiazole-5-carboxylate
CID 80572957
methyl 2-(2-chloro-5-methylanilino)-1,3-thiazole-5-carboxylate
CID 107638510
2-(2-chloro-5-fluoroanilino)-1,3-thiazole-5-carboxylic acid
CID 107531721
methyl 2-[(3-fluorobenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 17415241
methyl 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-1,3-thiazole-5-carboxylate
CID 18103661

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluoro-2-iodoanilino)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(4-fluoro-2-iodoanilino)-1,3-thiazole-5-carboxylate (CID 80572767) is methyl 2-(4-fluoro-2-iodoanilino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(4-fluoro-2-iodoanilino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(4-fluoro-2-iodoanilino)-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(Nc2ccc(F)cc2I)s1.
What is the InChIKey of methyl 2-(4-fluoro-2-iodoanilino)-1,3-thiazole-5-carboxylate?
The InChIKey is MQGFIILCMULMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FIN2O2S/c1-17-10(16)9-5-14-11(18-9)15-8-3-2-6(12)4-7(8)13/h2-5H,1H3,(H,14,15).
What are the key properties of methyl 2-(4-fluoro-2-iodoanilino)-1,3-thiazole-5-carboxylate?
methyl 2-(4-fluoro-2-iodoanilino)-1,3-thiazole-5-carboxylate has a molecular weight of 378.17 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluoro-2-iodoanilino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 80572767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).