methyl 4-chloro-2-[[2-(ethylamino)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate

C9H12ClN3O3S — CID 54926441

IUPACmethyl 4-chloro-2-[[2-(ethylamino)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCNC(=O)CNc1nc(Cl)c(C(=O)OC)s1
InChIInChI=1S/C9H12ClN3O3S/c1-3-11-5(14)4-12-9-13-7(10)6(17-9)8(15)16-2/h3-4H2,1-2H3,(H,11,14)(H,12,13)
InChIKeyYMZRCNFQNBKKPE-UHFFFAOYSA-N
MW277.73 g/mol
LogP1.13
Rot. Bonds5

About methyl 4-chloro-2-[[2-(ethylamino)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-[[2-(ethylamino)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 54926441) has the molecular formula C9H12ClN3O3S and a molecular weight of 277.73 g/mol. Its IUPAC name is methyl 4-chloro-2-[[2-(ethylamino)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[[2-(ethylamino)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID54926441
Molecular FormulaC9H12ClN3O3S
Molecular Weight277.73 g/mol
Exact Mass277.03
IUPAC Namemethyl 4-chloro-2-[[2-(ethylamino)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCNC(=O)CNc1nc(Cl)c(C(=O)OC)s1
InChIInChI=1S/C9H12ClN3O3S/c1-3-11-5(14)4-12-9-13-7(10)6(17-9)8(15)16-2/h3-4H2,1-2H3,(H,11,14)(H,12,13)
InChIKeyYMZRCNFQNBKKPE-UHFFFAOYSA-N
XLogP1.13
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.73
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[[2-(ethylamino)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[[2-(ethylamino)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate (CID 54926441) is methyl 4-chloro-2-[[2-(ethylamino)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[[2-(ethylamino)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[[2-(ethylamino)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate is CCNC(=O)CNc1nc(Cl)c(C(=O)OC)s1.
What is the InChIKey of methyl 4-chloro-2-[[2-(ethylamino)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is YMZRCNFQNBKKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O3S/c1-3-11-5(14)4-12-9-13-7(10)6(17-9)8(15)16-2/h3-4H2,1-2H3,(H,11,14)(H,12,13).
What are the key properties of methyl 4-chloro-2-[[2-(ethylamino)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[[2-(ethylamino)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 277.73 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[[2-(ethylamino)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 54926441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).