ethyl 4-[2-[(4-chlorophenyl)sulfonylmethyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxylate

C17H15ClN2O5S2 — CID 2745621

IUPACethyl 4-[2-[(4-chlorophenyl)sulfonylmethyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(C)c1-c1csc(CS(=O)(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H15ClN2O5S2/c1-3-24-17(21)16-15(10(2)25-20-16)13-8-26-14(19-13)9-27(22,23)12-6-4-11(18)5-7-12/h4-8H,3,9H2,1-2H3
InChIKeyWQNQAVOEQDNAKI-UHFFFAOYSA-N
MW426.90 g/mol
LogP3.91
Rot. Bonds6

About ethyl 4-[2-[(4-chlorophenyl)sulfonylmethyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxylate

ethyl 4-[2-[(4-chlorophenyl)sulfonylmethyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxylate (PubChem CID 2745621) has the molecular formula C17H15ClN2O5S2 and a molecular weight of 426.90 g/mol. Its IUPAC name is ethyl 4-[2-[(4-chlorophenyl)sulfonylmethyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(4-chlorophenyl)sulfonylmethyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxylate
PubChem CID2745621
Molecular FormulaC17H15ClN2O5S2
Molecular Weight426.90 g/mol
Exact Mass426.01
IUPAC Nameethyl 4-[2-[(4-chlorophenyl)sulfonylmethyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(C)c1-c1csc(CS(=O)(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H15ClN2O5S2/c1-3-24-17(21)16-15(10(2)25-20-16)13-8-26-14(19-13)9-27(22,23)12-6-4-11(18)5-7-12/h4-8H,3,9H2,1-2H3
InChIKeyWQNQAVOEQDNAKI-UHFFFAOYSA-N
XLogP3.91
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(4-chlorophenyl)sulfonylmethyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 4-[2-[(4-chlorophenyl)sulfonylmethyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxylate (CID 2745621) is ethyl 4-[2-[(4-chlorophenyl)sulfonylmethyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(4-chlorophenyl)sulfonylmethyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-[(4-chlorophenyl)sulfonylmethyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxylate is CCOC(=O)c1noc(C)c1-c1csc(CS(=O)(=O)c2ccc(Cl)cc2)n1.
What is the InChIKey of ethyl 4-[2-[(4-chlorophenyl)sulfonylmethyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxylate?
The InChIKey is WQNQAVOEQDNAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O5S2/c1-3-24-17(21)16-15(10(2)25-20-16)13-8-26-14(19-13)9-27(22,23)12-6-4-11(18)5-7-12/h4-8H,3,9H2,1-2H3.
What are the key properties of ethyl 4-[2-[(4-chlorophenyl)sulfonylmethyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxylate?
ethyl 4-[2-[(4-chlorophenyl)sulfonylmethyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxylate has a molecular weight of 426.90 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(4-chlorophenyl)sulfonylmethyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 2745621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).