methyl 2-[4-(dimethylamino)anilino]-1,3-thiazole-4-carboxylate

C13H15N3O2S — CID 115423636

IUPACmethyl 2-[4-(dimethylamino)anilino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(Nc2ccc(N(C)C)cc2)n1
InChIInChI=1S/C13H15N3O2S/c1-16(2)10-6-4-9(5-7-10)14-13-15-11(8-19-13)12(17)18-3/h4-8H,1-3H3,(H,14,15)
InChIKeyHFKFFKNQCYTWJE-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.74
Rot. Bonds4

About methyl 2-[4-(dimethylamino)anilino]-1,3-thiazole-4-carboxylate

methyl 2-[4-(dimethylamino)anilino]-1,3-thiazole-4-carboxylate (PubChem CID 115423636) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is methyl 2-[4-(dimethylamino)anilino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(dimethylamino)anilino]-1,3-thiazole-4-carboxylate
PubChem CID115423636
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Namemethyl 2-[4-(dimethylamino)anilino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(Nc2ccc(N(C)C)cc2)n1
InChIInChI=1S/C13H15N3O2S/c1-16(2)10-6-4-9(5-7-10)14-13-15-11(8-19-13)12(17)18-3/h4-8H,1-3H3,(H,14,15)
InChIKeyHFKFFKNQCYTWJE-UHFFFAOYSA-N
XLogP2.74
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-propan-2-ylanilino)-1,3-thiazole-4-carboxylate
CID 113306613
methyl 2-(4-methylsulfonylanilino)-1,3-thiazole-4-carboxylate
CID 115423211
methyl 2-[2-(dimethylamino)anilino]-1,3-thiazole-4-carboxylate
CID 106760978
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
methyl 2-(2-methylanilino)-1,3-thiazole-4-carboxylate
CID 115423299
methyl 2-(2,6-difluoroanilino)-1,3-thiazole-4-carboxylate
CID 113306686
ethyl 2-[3-(dimethylamino)-4-methylanilino]-1,3-thiazole-4-carboxylate
CID 115379577
ethyl 2-anilino-1,3-thiazole-4-carboxylate
CID 15053537
methyl 2-(2-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 115423247
methyl 2-(3-ethoxyanilino)-1,3-thiazole-4-carboxylate
CID 115423970

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(dimethylamino)anilino]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[4-(dimethylamino)anilino]-1,3-thiazole-4-carboxylate (CID 115423636) is methyl 2-[4-(dimethylamino)anilino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[4-(dimethylamino)anilino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[4-(dimethylamino)anilino]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(Nc2ccc(N(C)C)cc2)n1.
What is the InChIKey of methyl 2-[4-(dimethylamino)anilino]-1,3-thiazole-4-carboxylate?
The InChIKey is HFKFFKNQCYTWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-16(2)10-6-4-9(5-7-10)14-13-15-11(8-19-13)12(17)18-3/h4-8H,1-3H3,(H,14,15).
What are the key properties of methyl 2-[4-(dimethylamino)anilino]-1,3-thiazole-4-carboxylate?
methyl 2-[4-(dimethylamino)anilino]-1,3-thiazole-4-carboxylate has a molecular weight of 277.35 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(dimethylamino)anilino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 115423636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).