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

C12H15N3O2S2 — CID 79363815

IUPACethyl 3-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nsc1NCc1csc(C)n1
InChIInChI=1S/C12H15N3O2S2/c1-4-17-12(16)10-7(2)15-19-11(10)13-5-9-6-18-8(3)14-9/h6,13H,4-5H2,1-3H3
InChIKeyPFVHCNQQWDNVRB-UHFFFAOYSA-N
MW297.41 g/mol
LogP3.01
Rot. Bonds5

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

ethyl 3-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-1,2-thiazole-4-carboxylate (PubChem CID 79363815) has the molecular formula C12H15N3O2S2 and a molecular weight of 297.41 g/mol. Its IUPAC name is ethyl 3-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-1,2-thiazole-4-carboxylate
PubChem CID79363815
Molecular FormulaC12H15N3O2S2
Molecular Weight297.41 g/mol
Exact Mass297.06
IUPAC Nameethyl 3-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nsc1NCc1csc(C)n1
InChIInChI=1S/C12H15N3O2S2/c1-4-17-12(16)10-7(2)15-19-11(10)13-5-9-6-18-8(3)14-9/h6,13H,4-5H2,1-3H3
InChIKeyPFVHCNQQWDNVRB-UHFFFAOYSA-N
XLogP3.01
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.41
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-(cyclopropylmethylamino)-3-methyl-1,2-thiazole-4-carboxylate
CID 79375895
ethyl 5-[[2-(dimethylamino)-2-oxoethyl]amino]-3-methyl-1,2-thiazole-4-carboxylate
CID 79376002
ethyl 5-(3-ethoxypropylamino)-3-methyl-1,2-thiazole-4-carboxylate
CID 79376446
ethyl 2-amino-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoate
CID 115545348
ethyl 3-methyl-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-1,2-thiazole-4-carboxylate
CID 79364107
ethyl 2-[(2-methyl-1,3-thiazol-4-yl)methylamino]acetate
CID 60812256
ethyl 5-(3,5-dimethylanilino)-3-methyl-1,2-thiazole-4-carboxylate
CID 79376443
ethyl 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoate
CID 47044569
ethyl 5-(4-ethylanilino)-3-methyl-1,2-thiazole-4-carboxylate
CID 79375573
ethyl 5-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methyl-1,2-thiazole-4-carboxylate
CID 79371456
ethyl 3-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,2-thiazole-4-carboxylate
CID 79363581
3-amino-5-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-1,2-thiazole-4-carboxamide
CID 114140207

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-1,2-thiazole-4-carboxylate?
The IUPAC name of ethyl 3-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-1,2-thiazole-4-carboxylate (CID 79363815) is ethyl 3-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-1,2-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-1,2-thiazole-4-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-1,2-thiazole-4-carboxylate is CCOC(=O)c1c(C)nsc1NCc1csc(C)n1.
What is the InChIKey of ethyl 3-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-1,2-thiazole-4-carboxylate?
The InChIKey is PFVHCNQQWDNVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S2/c1-4-17-12(16)10-7(2)15-19-11(10)13-5-9-6-18-8(3)14-9/h6,13H,4-5H2,1-3H3.
What are the key properties of ethyl 3-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-1,2-thiazole-4-carboxylate?
ethyl 3-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-1,2-thiazole-4-carboxylate has a molecular weight of 297.41 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 79363815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).