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

C12H13ClN4O2S — CID 155592739

IUPACethyl 2-[(6-chloro-5-methylpyridazin-3-yl)-methylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N(C)c2cc(C)c(Cl)nn2)n1
InChIInChI=1S/C12H13ClN4O2S/c1-4-19-11(18)8-6-20-12(14-8)17(3)9-5-7(2)10(13)16-15-9/h5-6H,4H2,1-3H3
InChIKeyXVAARXPECBCHSN-UHFFFAOYSA-N
MW312.78 g/mol
LogP2.84
Rot. Bonds4

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

ethyl 2-[(6-chloro-5-methylpyridazin-3-yl)-methylamino]-1,3-thiazole-4-carboxylate (PubChem CID 155592739) has the molecular formula C12H13ClN4O2S and a molecular weight of 312.78 g/mol. Its IUPAC name is ethyl 2-[(6-chloro-5-methylpyridazin-3-yl)-methylamino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(6-chloro-5-methylpyridazin-3-yl)-methylamino]-1,3-thiazole-4-carboxylate
PubChem CID155592739
Molecular FormulaC12H13ClN4O2S
Molecular Weight312.78 g/mol
Exact Mass312.04
IUPAC Nameethyl 2-[(6-chloro-5-methylpyridazin-3-yl)-methylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N(C)c2cc(C)c(Cl)nn2)n1
InChIInChI=1S/C12H13ClN4O2S/c1-4-19-11(18)8-6-20-12(14-8)17(3)9-5-7(2)10(13)16-15-9/h5-6H,4H2,1-3H3
InChIKeyXVAARXPECBCHSN-UHFFFAOYSA-N
XLogP2.84
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[(6-chloro-5-methylpyridazin-3-yl)-(2,2-dimethoxyethyl)amino]-1,3-thiazole-4-carboxylate
CID 155592818
ethyl 2-[(6-chloro-4,5-dimethylpyridazin-3-yl)-methylamino]-1,3-thiazole-4-carboxylate
CID 155592978
ethyl 2-[methyl(propan-2-yl)amino]-1,3-thiazole-4-carboxylate
CID 80567825
ethyl 2-[(4-ethylcyclohexyl)-methylamino]-1,3-thiazole-4-carboxylate
CID 80568326
ethyl 2-[methyl-[(2-methylcyclopropyl)methyl]amino]-1,3-thiazole-4-carboxylate
CID 80568633
ethyl 2-[cyclopropylmethyl(propyl)amino]-1,3-thiazole-4-carboxylate
CID 80569174
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-(5-iodo-2-methyl-N-propylanilino)-1,3-thiazole-4-carboxylate
CID 168985808
ethyl 2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-1,3-thiazole-4-carboxylate
CID 68798931
ethyl 2-(4,6-dichloro-2-pyridinyl)-1,3-thiazole-4-carboxylate
CID 169498589
ethyl 2-[3-(dimethylamino)-4-methylanilino]-1,3-thiazole-4-carboxylate
CID 115379577

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-chloro-5-methylpyridazin-3-yl)-methylamino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(6-chloro-5-methylpyridazin-3-yl)-methylamino]-1,3-thiazole-4-carboxylate (CID 155592739) is ethyl 2-[(6-chloro-5-methylpyridazin-3-yl)-methylamino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(6-chloro-5-methylpyridazin-3-yl)-methylamino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(6-chloro-5-methylpyridazin-3-yl)-methylamino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(N(C)c2cc(C)c(Cl)nn2)n1.
What is the InChIKey of ethyl 2-[(6-chloro-5-methylpyridazin-3-yl)-methylamino]-1,3-thiazole-4-carboxylate?
The InChIKey is XVAARXPECBCHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2S/c1-4-19-11(18)8-6-20-12(14-8)17(3)9-5-7(2)10(13)16-15-9/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 2-[(6-chloro-5-methylpyridazin-3-yl)-methylamino]-1,3-thiazole-4-carboxylate?
ethyl 2-[(6-chloro-5-methylpyridazin-3-yl)-methylamino]-1,3-thiazole-4-carboxylate has a molecular weight of 312.78 g/mol, XLogP of 2.84, 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-5-methylpyridazin-3-yl)-methylamino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155592739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).