methyl 4-chloro-2-[(6-methyl-2-pyridinyl)methylamino]-1,3-thiazole-5-carboxylate

C12H12ClN3O2S — CID 47370694

IUPACmethyl 4-chloro-2-[(6-methyl-2-pyridinyl)methylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCc2cccc(C)n2)nc1Cl
InChIInChI=1S/C12H12ClN3O2S/c1-7-4-3-5-8(15-7)6-14-12-16-10(13)9(19-12)11(17)18-2/h3-5H,6H2,1-2H3,(H,14,16)
InChIKeyYFINKFWTFYMFCQ-UHFFFAOYSA-N
MW297.77 g/mol
LogP2.90
Rot. Bonds4

About methyl 4-chloro-2-[(6-methyl-2-pyridinyl)methylamino]-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-[(6-methyl-2-pyridinyl)methylamino]-1,3-thiazole-5-carboxylate (PubChem CID 47370694) has the molecular formula C12H12ClN3O2S and a molecular weight of 297.77 g/mol. Its IUPAC name is methyl 4-chloro-2-[(6-methyl-2-pyridinyl)methylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[(6-methyl-2-pyridinyl)methylamino]-1,3-thiazole-5-carboxylate
PubChem CID47370694
Molecular FormulaC12H12ClN3O2S
Molecular Weight297.77 g/mol
Exact Mass297.03
IUPAC Namemethyl 4-chloro-2-[(6-methyl-2-pyridinyl)methylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCc2cccc(C)n2)nc1Cl
InChIInChI=1S/C12H12ClN3O2S/c1-7-4-3-5-8(15-7)6-14-12-16-10(13)9(19-12)11(17)18-2/h3-5H,6H2,1-2H3,(H,14,16)
InChIKeyYFINKFWTFYMFCQ-UHFFFAOYSA-N
XLogP2.90
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.77
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[(6-methyl-2-pyridinyl)methylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[(6-methyl-2-pyridinyl)methylamino]-1,3-thiazole-5-carboxylate (CID 47370694) is methyl 4-chloro-2-[(6-methyl-2-pyridinyl)methylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[(6-methyl-2-pyridinyl)methylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[(6-methyl-2-pyridinyl)methylamino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NCc2cccc(C)n2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[(6-methyl-2-pyridinyl)methylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is YFINKFWTFYMFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2S/c1-7-4-3-5-8(15-7)6-14-12-16-10(13)9(19-12)11(17)18-2/h3-5H,6H2,1-2H3,(H,14,16).
What are the key properties of methyl 4-chloro-2-[(6-methyl-2-pyridinyl)methylamino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[(6-methyl-2-pyridinyl)methylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 297.77 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[(6-methyl-2-pyridinyl)methylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 47370694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).