methyl 2-(4-methylsulfonylanilino)-1,3-thiazole-4-carboxylate

C12H12N2O4S2 — CID 115423211

IUPACmethyl 2-(4-methylsulfonylanilino)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(Nc2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C12H12N2O4S2/c1-18-11(15)10-7-19-12(14-10)13-8-3-5-9(6-4-8)20(2,16)17/h3-7H,1-2H3,(H,13,14)
InChIKeyMFYPPQBPLZENLX-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.08
Rot. Bonds4

About methyl 2-(4-methylsulfonylanilino)-1,3-thiazole-4-carboxylate

methyl 2-(4-methylsulfonylanilino)-1,3-thiazole-4-carboxylate (PubChem CID 115423211) has the molecular formula C12H12N2O4S2 and a molecular weight of 312.37 g/mol. Its IUPAC name is methyl 2-(4-methylsulfonylanilino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-methylsulfonylanilino)-1,3-thiazole-4-carboxylate
PubChem CID115423211
Molecular FormulaC12H12N2O4S2
Molecular Weight312.37 g/mol
Exact Mass312.02
IUPAC Namemethyl 2-(4-methylsulfonylanilino)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(Nc2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C12H12N2O4S2/c1-18-11(15)10-7-19-12(14-10)13-8-3-5-9(6-4-8)20(2,16)17/h3-7H,1-2H3,(H,13,14)
InChIKeyMFYPPQBPLZENLX-UHFFFAOYSA-N
XLogP2.08
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-(4-propan-2-ylanilino)-1,3-thiazole-4-carboxylate
CID 113306613
methyl 2-[4-(dimethylamino)anilino]-1,3-thiazole-4-carboxylate
CID 115423636
N-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-1,3-thiazol-2-amine
CID 17398323
methyl 2-(3,5-difluoroanilino)-1,3-thiazole-4-carboxylate
CID 115423273
methyl 2-(3-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 115423227
methyl 2-[(5-methyl-3-pyridinyl)amino]-1,3-thiazole-4-carboxylate
CID 107587138
N-(4-methylsulfonylphenyl)-2-(pyridin-2-ylamino)-1,3-thiazole-4-carboxamide
CID 90509926
methyl 2-(2-methylanilino)-1,3-thiazole-4-carboxylate
CID 115423299
methyl 2-(2,6-difluoroanilino)-1,3-thiazole-4-carboxylate
CID 113306686
N-(2-methylpropyl)-2-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]acetamide
CID 30942320
5-ethoxy-4-methyl-4-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]-5-oxopentanoic acid
CID 167245454
ethyl 2-anilino-1,3-thiazole-4-carboxylate
CID 15053537

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methylsulfonylanilino)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(4-methylsulfonylanilino)-1,3-thiazole-4-carboxylate (CID 115423211) is methyl 2-(4-methylsulfonylanilino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(4-methylsulfonylanilino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(4-methylsulfonylanilino)-1,3-thiazole-4-carboxylate is COC(=O)c1csc(Nc2ccc(S(C)(=O)=O)cc2)n1.
What is the InChIKey of methyl 2-(4-methylsulfonylanilino)-1,3-thiazole-4-carboxylate?
The InChIKey is MFYPPQBPLZENLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S2/c1-18-11(15)10-7-19-12(14-10)13-8-3-5-9(6-4-8)20(2,16)17/h3-7H,1-2H3,(H,13,14).
What are the key properties of methyl 2-(4-methylsulfonylanilino)-1,3-thiazole-4-carboxylate?
methyl 2-(4-methylsulfonylanilino)-1,3-thiazole-4-carboxylate has a molecular weight of 312.37 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methylsulfonylanilino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 115423211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).