methyl 2-[(N,4-dimethylanilino)methyl]-1,3-thiazole-5-carboxylate

C14H16N2O2S — CID 164666028

IUPACmethyl 2-[(N,4-dimethylanilino)methyl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(CN(C)c2ccc(C)cc2)s1
InChIInChI=1S/C14H16N2O2S/c1-10-4-6-11(7-5-10)16(2)9-13-15-8-12(19-13)14(17)18-3/h4-8H,9H2,1-3H3
InChIKeyGUPQZDMZVZLFOO-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.87
Rot. Bonds4

About methyl 2-[(N,4-dimethylanilino)methyl]-1,3-thiazole-5-carboxylate

methyl 2-[(N,4-dimethylanilino)methyl]-1,3-thiazole-5-carboxylate (PubChem CID 164666028) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is methyl 2-[(N,4-dimethylanilino)methyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(N,4-dimethylanilino)methyl]-1,3-thiazole-5-carboxylate
PubChem CID164666028
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Namemethyl 2-[(N,4-dimethylanilino)methyl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(CN(C)c2ccc(C)cc2)s1
InChIInChI=1S/C14H16N2O2S/c1-10-4-6-11(7-5-10)16(2)9-13-15-8-12(19-13)14(17)18-3/h4-8H,9H2,1-3H3
InChIKeyGUPQZDMZVZLFOO-UHFFFAOYSA-N
XLogP2.87
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(N,4-dimethylanilino)methyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(N,4-dimethylanilino)methyl]-1,3-thiazole-5-carboxylate (CID 164666028) is methyl 2-[(N,4-dimethylanilino)methyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(N,4-dimethylanilino)methyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(N,4-dimethylanilino)methyl]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(CN(C)c2ccc(C)cc2)s1.
What is the InChIKey of methyl 2-[(N,4-dimethylanilino)methyl]-1,3-thiazole-5-carboxylate?
The InChIKey is GUPQZDMZVZLFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-10-4-6-11(7-5-10)16(2)9-13-15-8-12(19-13)14(17)18-3/h4-8H,9H2,1-3H3.
What are the key properties of methyl 2-[(N,4-dimethylanilino)methyl]-1,3-thiazole-5-carboxylate?
methyl 2-[(N,4-dimethylanilino)methyl]-1,3-thiazole-5-carboxylate has a molecular weight of 276.36 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(N,4-dimethylanilino)methyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 164666028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).