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

C15H19ClN4O4S — CID 155592818

IUPACethyl 2-[(6-chloro-5-methylpyridazin-3-yl)-(2,2-dimethoxyethyl)amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N(CC(OC)OC)c2cc(C)c(Cl)nn2)n1
InChIInChI=1S/C15H19ClN4O4S/c1-5-24-14(21)10-8-25-15(17-10)20(7-12(22-3)23-4)11-6-9(2)13(16)19-18-11/h6,8,12H,5,7H2,1-4H3
InChIKeyMGSUWXBHRHKLJD-UHFFFAOYSA-N
MW386.86 g/mol
LogP2.83
Rot. Bonds8

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

ethyl 2-[(6-chloro-5-methylpyridazin-3-yl)-(2,2-dimethoxyethyl)amino]-1,3-thiazole-4-carboxylate (PubChem CID 155592818) has the molecular formula C15H19ClN4O4S and a molecular weight of 386.86 g/mol. Its IUPAC name is ethyl 2-[(6-chloro-5-methylpyridazin-3-yl)-(2,2-dimethoxyethyl)amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(6-chloro-5-methylpyridazin-3-yl)-(2,2-dimethoxyethyl)amino]-1,3-thiazole-4-carboxylate
PubChem CID155592818
Molecular FormulaC15H19ClN4O4S
Molecular Weight386.86 g/mol
Exact Mass386.08
IUPAC Nameethyl 2-[(6-chloro-5-methylpyridazin-3-yl)-(2,2-dimethoxyethyl)amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N(CC(OC)OC)c2cc(C)c(Cl)nn2)n1
InChIInChI=1S/C15H19ClN4O4S/c1-5-24-14(21)10-8-25-15(17-10)20(7-12(22-3)23-4)11-6-9(2)13(16)19-18-11/h6,8,12H,5,7H2,1-4H3
InChIKeyMGSUWXBHRHKLJD-UHFFFAOYSA-N
XLogP2.83
TPSA86.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(6-chloro-5-methylpyridazin-3-yl)-methylamino]-1,3-thiazole-4-carboxylate
CID 155592739
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-(5-iodo-2-methyl-N-propylanilino)-1,3-thiazole-4-carboxylate
CID 168985808
ethyl 2-[(4-ethylcyclohexyl)-methylamino]-1,3-thiazole-4-carboxylate
CID 80568326
ethyl 2-[cyclopropylmethyl(propyl)amino]-1,3-thiazole-4-carboxylate
CID 80569174
ethyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate;hydrochloride
CID 71697793
ethyl 2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-1,3-thiazole-4-carboxylate
CID 68798931
ethyl 2-[methyl(oxan-4-ylmethyl)amino]-1,3-thiazole-4-carboxylate
CID 80568734
ethyl 2-(4,6-dichloro-2-pyridinyl)-1,3-thiazole-4-carboxylate
CID 169498589
ethyl 2-[methyl-[(2-methylcyclopropyl)methyl]amino]-1,3-thiazole-4-carboxylate
CID 80568633
ethyl 2-(methylsulfanylmethyl)-1,3-thiazole-4-carboxylate
CID 115422507

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-chloro-5-methylpyridazin-3-yl)-(2,2-dimethoxyethyl)amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(6-chloro-5-methylpyridazin-3-yl)-(2,2-dimethoxyethyl)amino]-1,3-thiazole-4-carboxylate (CID 155592818) is ethyl 2-[(6-chloro-5-methylpyridazin-3-yl)-(2,2-dimethoxyethyl)amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(6-chloro-5-methylpyridazin-3-yl)-(2,2-dimethoxyethyl)amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(6-chloro-5-methylpyridazin-3-yl)-(2,2-dimethoxyethyl)amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(N(CC(OC)OC)c2cc(C)c(Cl)nn2)n1.
What is the InChIKey of ethyl 2-[(6-chloro-5-methylpyridazin-3-yl)-(2,2-dimethoxyethyl)amino]-1,3-thiazole-4-carboxylate?
The InChIKey is MGSUWXBHRHKLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O4S/c1-5-24-14(21)10-8-25-15(17-10)20(7-12(22-3)23-4)11-6-9(2)13(16)19-18-11/h6,8,12H,5,7H2,1-4H3.
What are the key properties of ethyl 2-[(6-chloro-5-methylpyridazin-3-yl)-(2,2-dimethoxyethyl)amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[(6-chloro-5-methylpyridazin-3-yl)-(2,2-dimethoxyethyl)amino]-1,3-thiazole-4-carboxylate has a molecular weight of 386.86 g/mol, XLogP of 2.83, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-chloro-5-methylpyridazin-3-yl)-(2,2-dimethoxyethyl)amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155592818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).