[2-(cyclohexylamino)-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate

C12H14Cl2N2O3S — CID 3219068

IUPAC[2-(cyclohexylamino)-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate
SMILESO=C(COC(=O)c1nsc(Cl)c1Cl)NC1CCCCC1
InChIInChI=1S/C12H14Cl2N2O3S/c13-9-10(16-20-11(9)14)12(18)19-6-8(17)15-7-4-2-1-3-5-7/h7H,1-6H2,(H,15,17)
InChIKeyNASOOQJFQLWZHE-UHFFFAOYSA-N
MW337.23 g/mol
LogP3.06
Rot. Bonds4

About [2-(cyclohexylamino)-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate

[2-(cyclohexylamino)-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate (PubChem CID 3219068) has the molecular formula C12H14Cl2N2O3S and a molecular weight of 337.23 g/mol. Its IUPAC name is [2-(cyclohexylamino)-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate
PubChem CID3219068
Molecular FormulaC12H14Cl2N2O3S
Molecular Weight337.23 g/mol
Exact Mass336.01
IUPAC Name[2-(cyclohexylamino)-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate
SMILESO=C(COC(=O)c1nsc(Cl)c1Cl)NC1CCCCC1
InChIInChI=1S/C12H14Cl2N2O3S/c13-9-10(16-20-11(9)14)12(18)19-6-8(17)15-7-4-2-1-3-5-7/h7H,1-6H2,(H,15,17)
InChIKeyNASOOQJFQLWZHE-UHFFFAOYSA-N
XLogP3.06
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.23
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
The IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate (CID 3219068) is [2-(cyclohexylamino)-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate.
What is the SMILES notation for [2-(cyclohexylamino)-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
The canonical SMILES for [2-(cyclohexylamino)-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate is O=C(COC(=O)c1nsc(Cl)c1Cl)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylamino)-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
The InChIKey is NASOOQJFQLWZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O3S/c13-9-10(16-20-11(9)14)12(18)19-6-8(17)15-7-4-2-1-3-5-7/h7H,1-6H2,(H,15,17).
What are the key properties of [2-(cyclohexylamino)-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
[2-(cyclohexylamino)-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate has a molecular weight of 337.23 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate is sourced from PubChem (CID 3219068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).