methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-1,3-thiazole-5-carboxylate

C11H13N3O3S — CID 80572858

IUPACmethyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NCc2c(C)noc2C)s1
InChIInChI=1S/C11H13N3O3S/c1-6-8(7(2)17-14-6)4-12-11-13-5-9(18-11)10(15)16-3/h5H,4H2,1-3H3,(H,12,13)
InChIKeyKNQUMJRIGJGXGW-UHFFFAOYSA-N
MW267.31 g/mol
LogP2.15
Rot. Bonds4

About methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-1,3-thiazole-5-carboxylate

methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-1,3-thiazole-5-carboxylate (PubChem CID 80572858) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-1,3-thiazole-5-carboxylate
PubChem CID80572858
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Namemethyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NCc2c(C)noc2C)s1
InChIInChI=1S/C11H13N3O3S/c1-6-8(7(2)17-14-6)4-12-11-13-5-9(18-11)10(15)16-3/h5H,4H2,1-3H3,(H,12,13)
InChIKeyKNQUMJRIGJGXGW-UHFFFAOYSA-N
XLogP2.15
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-1,3-thiazole-5-carboxylate (CID 80572858) is methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(NCc2c(C)noc2C)s1.
What is the InChIKey of methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is KNQUMJRIGJGXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-6-8(7(2)17-14-6)4-12-11-13-5-9(18-11)10(15)16-3/h5H,4H2,1-3H3,(H,12,13).
What are the key properties of methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-1,3-thiazole-5-carboxylate?
methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 267.31 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 80572858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).