ethyl 2-[(6-chloro-4,5-dimethylpyridazin-3-yl)-methylamino]-1,3-thiazole-4-carboxylate

C13H15ClN4O2S — CID 155592978

IUPACethyl 2-[(6-chloro-4,5-dimethylpyridazin-3-yl)-methylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N(C)c2nnc(Cl)c(C)c2C)n1
InChIInChI=1S/C13H15ClN4O2S/c1-5-20-12(19)9-6-21-13(15-9)18(4)11-8(3)7(2)10(14)16-17-11/h6H,5H2,1-4H3
InChIKeyUCFWBHUFVBCNIS-UHFFFAOYSA-N
MW326.81 g/mol
LogP3.15
Rot. Bonds4

About ethyl 2-[(6-chloro-4,5-dimethylpyridazin-3-yl)-methylamino]-1,3-thiazole-4-carboxylate

ethyl 2-[(6-chloro-4,5-dimethylpyridazin-3-yl)-methylamino]-1,3-thiazole-4-carboxylate (PubChem CID 155592978) has the molecular formula C13H15ClN4O2S and a molecular weight of 326.81 g/mol. Its IUPAC name is ethyl 2-[(6-chloro-4,5-dimethylpyridazin-3-yl)-methylamino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(6-chloro-4,5-dimethylpyridazin-3-yl)-methylamino]-1,3-thiazole-4-carboxylate
PubChem CID155592978
Molecular FormulaC13H15ClN4O2S
Molecular Weight326.81 g/mol
Exact Mass326.06
IUPAC Nameethyl 2-[(6-chloro-4,5-dimethylpyridazin-3-yl)-methylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N(C)c2nnc(Cl)c(C)c2C)n1
InChIInChI=1S/C13H15ClN4O2S/c1-5-20-12(19)9-6-21-13(15-9)18(4)11-8(3)7(2)10(14)16-17-11/h6H,5H2,1-4H3
InChIKeyUCFWBHUFVBCNIS-UHFFFAOYSA-N
XLogP3.15
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[(6-chloro-5-methylpyridazin-3-yl)-methylamino]-1,3-thiazole-4-carboxylate
CID 155592739
ethyl 2-[methyl(propan-2-yl)amino]-1,3-thiazole-4-carboxylate
CID 80567825
ethyl 2-[(6-chloro-5-methylpyridazin-3-yl)-(2,2-dimethoxyethyl)amino]-1,3-thiazole-4-carboxylate
CID 155592818
ethyl 2-[methyl-[(2-methylcyclopropyl)methyl]amino]-1,3-thiazole-4-carboxylate
CID 80568633
ethyl 2-[methyl(oxan-4-ylmethyl)amino]-1,3-thiazole-4-carboxylate
CID 80568734
ethyl 2-(2-cyano-N-methylanilino)-1,3-thiazole-4-carboxylate
CID 80569603
ethyl 2-[(4-ethylcyclohexyl)-methylamino]-1,3-thiazole-4-carboxylate
CID 80568326
ethyl 2-[2-(5-chloro-1-methylimidazol-2-yl)ethenyl]-1,3-thiazole-4-carboxylate
CID 126834081
ethyl 2-[cyclopropylmethyl(propyl)amino]-1,3-thiazole-4-carboxylate
CID 80569174
ethyl 2-[[3,5-bis[(4-ethoxycarbonyl-1,3-thiazol-2-yl)methyl]-2,4,6-trimethylphenyl]methyl]-1,3-thiazole-4-carboxylate
CID 102278062
ethyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate;hydrochloride
CID 71697793
ethyl 2-[ethyl-[(6-methyl-2-pyridinyl)methyl]amino]-1,3-thiazole-4-carboxylate
CID 80568795

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-chloro-4,5-dimethylpyridazin-3-yl)-methylamino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(6-chloro-4,5-dimethylpyridazin-3-yl)-methylamino]-1,3-thiazole-4-carboxylate (CID 155592978) is ethyl 2-[(6-chloro-4,5-dimethylpyridazin-3-yl)-methylamino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(6-chloro-4,5-dimethylpyridazin-3-yl)-methylamino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(6-chloro-4,5-dimethylpyridazin-3-yl)-methylamino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(N(C)c2nnc(Cl)c(C)c2C)n1.
What is the InChIKey of ethyl 2-[(6-chloro-4,5-dimethylpyridazin-3-yl)-methylamino]-1,3-thiazole-4-carboxylate?
The InChIKey is UCFWBHUFVBCNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2S/c1-5-20-12(19)9-6-21-13(15-9)18(4)11-8(3)7(2)10(14)16-17-11/h6H,5H2,1-4H3.
What are the key properties of ethyl 2-[(6-chloro-4,5-dimethylpyridazin-3-yl)-methylamino]-1,3-thiazole-4-carboxylate?
ethyl 2-[(6-chloro-4,5-dimethylpyridazin-3-yl)-methylamino]-1,3-thiazole-4-carboxylate has a molecular weight of 326.81 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-chloro-4,5-dimethylpyridazin-3-yl)-methylamino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155592978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).