ethyl 5-chloro-2-morpholin-4-yl-1,3-thiazole-4-carboxylate;methyl 5-chloro-2-morpholin-4-yl-1,3-thiazole-4-carboxylate

C19H24Cl2N4O6S2 — CID 158494774

IUPACethyl 5-chloro-2-morpholin-4-yl-1,3-thiazole-4-carboxylate;methyl 5-chloro-2-morpholin-4-yl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N2CCOCC2)sc1Cl.COC(=O)c1nc(N2CCOCC2)sc1Cl
InChIInChI=1S/C10H13ClN2O3S.C9H11ClN2O3S/c1-2-16-9(14)7-8(11)17-10(12-7)13-3-5-15-6-4-13;1-14-8(13)6-7(10)16-9(11-6)12-2-4-15-5-3-12/h2-6H2,1H3;2-5H2,1H3
InChIKeyHJDIQOCDRXBBBC-UHFFFAOYSA-N
MW539.46 g/mol
LogP3.23
Rot. Bonds5

About ethyl 5-chloro-2-morpholin-4-yl-1,3-thiazole-4-carboxylate;methyl 5-chloro-2-morpholin-4-yl-1,3-thiazole-4-carboxylate

ethyl 5-chloro-2-morpholin-4-yl-1,3-thiazole-4-carboxylate;methyl 5-chloro-2-morpholin-4-yl-1,3-thiazole-4-carboxylate (PubChem CID 158494774) has the molecular formula C19H24Cl2N4O6S2 and a molecular weight of 539.46 g/mol. Its IUPAC name is ethyl 5-chloro-2-morpholin-4-yl-1,3-thiazole-4-carboxylate;methyl 5-chloro-2-morpholin-4-yl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-2-morpholin-4-yl-1,3-thiazole-4-carboxylate;methyl 5-chloro-2-morpholin-4-yl-1,3-thiazole-4-carboxylate
PubChem CID158494774
Molecular FormulaC19H24Cl2N4O6S2
Molecular Weight539.46 g/mol
Exact Mass538.05
IUPAC Nameethyl 5-chloro-2-morpholin-4-yl-1,3-thiazole-4-carboxylate;methyl 5-chloro-2-morpholin-4-yl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N2CCOCC2)sc1Cl.COC(=O)c1nc(N2CCOCC2)sc1Cl
InChIInChI=1S/C10H13ClN2O3S.C9H11ClN2O3S/c1-2-16-9(14)7-8(11)17-10(12-7)13-3-5-15-6-4-13;1-14-8(13)6-7(10)16-9(11-6)12-2-4-15-5-3-12/h2-6H2,1H3;2-5H2,1H3
InChIKeyHJDIQOCDRXBBBC-UHFFFAOYSA-N
XLogP3.23
TPSA103.32 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.46
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-2-morpholin-4-yl-1,3-thiazole-4-carboxylate;methyl 5-chloro-2-morpholin-4-yl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-chloro-2-morpholin-4-yl-1,3-thiazole-4-carboxylate;methyl 5-chloro-2-morpholin-4-yl-1,3-thiazole-4-carboxylate (CID 158494774) is ethyl 5-chloro-2-morpholin-4-yl-1,3-thiazole-4-carboxylate;methyl 5-chloro-2-morpholin-4-yl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-chloro-2-morpholin-4-yl-1,3-thiazole-4-carboxylate;methyl 5-chloro-2-morpholin-4-yl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-chloro-2-morpholin-4-yl-1,3-thiazole-4-carboxylate;methyl 5-chloro-2-morpholin-4-yl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N2CCOCC2)sc1Cl.COC(=O)c1nc(N2CCOCC2)sc1Cl.
What is the InChIKey of ethyl 5-chloro-2-morpholin-4-yl-1,3-thiazole-4-carboxylate;methyl 5-chloro-2-morpholin-4-yl-1,3-thiazole-4-carboxylate?
The InChIKey is HJDIQOCDRXBBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O3S.C9H11ClN2O3S/c1-2-16-9(14)7-8(11)17-10(12-7)13-3-5-15-6-4-13;1-14-8(13)6-7(10)16-9(11-6)12-2-4-15-5-3-12/h2-6H2,1H3;2-5H2,1H3.
What are the key properties of ethyl 5-chloro-2-morpholin-4-yl-1,3-thiazole-4-carboxylate;methyl 5-chloro-2-morpholin-4-yl-1,3-thiazole-4-carboxylate?
ethyl 5-chloro-2-morpholin-4-yl-1,3-thiazole-4-carboxylate;methyl 5-chloro-2-morpholin-4-yl-1,3-thiazole-4-carboxylate has a molecular weight of 539.46 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-2-morpholin-4-yl-1,3-thiazole-4-carboxylate;methyl 5-chloro-2-morpholin-4-yl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 158494774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).