methyl 2-(3-iodo-2-methylanilino)-1,3-thiazole-5-carboxylate

C12H11IN2O2S — CID 114258140

IUPACmethyl 2-(3-iodo-2-methylanilino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(Nc2cccc(I)c2C)s1
InChIInChI=1S/C12H11IN2O2S/c1-7-8(13)4-3-5-9(7)15-12-14-6-10(18-12)11(16)17-2/h3-6H,1-2H3,(H,14,15)
InChIKeyTZGPLIQSIBXGGV-UHFFFAOYSA-N
MW374.20 g/mol
LogP3.59
Rot. Bonds3

About methyl 2-(3-iodo-2-methylanilino)-1,3-thiazole-5-carboxylate

methyl 2-(3-iodo-2-methylanilino)-1,3-thiazole-5-carboxylate (PubChem CID 114258140) has the molecular formula C12H11IN2O2S and a molecular weight of 374.20 g/mol. Its IUPAC name is methyl 2-(3-iodo-2-methylanilino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-iodo-2-methylanilino)-1,3-thiazole-5-carboxylate
PubChem CID114258140
Molecular FormulaC12H11IN2O2S
Molecular Weight374.20 g/mol
Exact Mass373.96
IUPAC Namemethyl 2-(3-iodo-2-methylanilino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(Nc2cccc(I)c2C)s1
InChIInChI=1S/C12H11IN2O2S/c1-7-8(13)4-3-5-9(7)15-12-14-6-10(18-12)11(16)17-2/h3-6H,1-2H3,(H,14,15)
InChIKeyTZGPLIQSIBXGGV-UHFFFAOYSA-N
XLogP3.59
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.20
LogP ≤ 53.59
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-methyl-3-pyridinyl)amino]-1,3-thiazole-5-carboxylate
CID 80572957
methyl 2-(2-methylsulfanylanilino)-1,3-thiazole-5-carboxylate
CID 107647034
methyl 2-(4-fluoro-2-iodoanilino)-1,3-thiazole-5-carboxylate
CID 80572767
methyl 2-(quinolin-5-ylamino)-1,3-thiazole-5-carboxylate
CID 80570737
methyl 2-[2-(methoxymethyl)anilino]-1,3-thiazole-5-carboxylate
CID 80570947
methyl 2-(2-chloro-5-methylanilino)-1,3-thiazole-5-carboxylate
CID 107638510
methyl 2-(2-fluoro-5-methylanilino)-1,3-thiazole-5-carboxylate
CID 80572029
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-(4-methoxyanilino)-1,3-thiazole-5-carboxylate
CID 80570836
methyl 2-(3-cyanoanilino)-1,3-thiazole-5-carboxylate
CID 80571651
methyl 2-(3-methylbut-2-enoylamino)-1,3-thiazole-5-carboxylate
CID 30709011

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-iodo-2-methylanilino)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(3-iodo-2-methylanilino)-1,3-thiazole-5-carboxylate (CID 114258140) is methyl 2-(3-iodo-2-methylanilino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(3-iodo-2-methylanilino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(3-iodo-2-methylanilino)-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(Nc2cccc(I)c2C)s1.
What is the InChIKey of methyl 2-(3-iodo-2-methylanilino)-1,3-thiazole-5-carboxylate?
The InChIKey is TZGPLIQSIBXGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN2O2S/c1-7-8(13)4-3-5-9(7)15-12-14-6-10(18-12)11(16)17-2/h3-6H,1-2H3,(H,14,15).
What are the key properties of methyl 2-(3-iodo-2-methylanilino)-1,3-thiazole-5-carboxylate?
methyl 2-(3-iodo-2-methylanilino)-1,3-thiazole-5-carboxylate has a molecular weight of 374.20 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-iodo-2-methylanilino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 114258140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).