4-[[4-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid

C16H15ClN2O5S — CID 3054234

IUPAC4-[[4-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)Cc1sc(NC(=O)CCC(=O)O)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN2O5S/c1-24-14(23)8-11-15(9-2-4-10(17)5-3-9)19-16(25-11)18-12(20)6-7-13(21)22/h2-5H,6-8H2,1H3,(H,21,22)(H,18,19,20)
InChIKeyIMCUVBSHZXQITN-UHFFFAOYSA-N
MW382.83 g/mol
LogP2.98
Rot. Bonds7

About 4-[[4-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid

4-[[4-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (PubChem CID 3054234) has the molecular formula C16H15ClN2O5S and a molecular weight of 382.83 g/mol. Its IUPAC name is 4-[[4-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
PubChem CID3054234
Molecular FormulaC16H15ClN2O5S
Molecular Weight382.83 g/mol
Exact Mass382.04
IUPAC Name4-[[4-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)Cc1sc(NC(=O)CCC(=O)O)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN2O5S/c1-24-14(23)8-11-15(9-2-4-10(17)5-3-9)19-16(25-11)18-12(20)6-7-13(21)22/h2-5H,6-8H2,1H3,(H,21,22)(H,18,19,20)
InChIKeyIMCUVBSHZXQITN-UHFFFAOYSA-N
XLogP2.98
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.83
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (CID 3054234) is 4-[[4-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is COC(=O)Cc1sc(NC(=O)CCC(=O)O)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 4-[[4-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is IMCUVBSHZXQITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O5S/c1-24-14(23)8-11-15(9-2-4-10(17)5-3-9)19-16(25-11)18-12(20)6-7-13(21)22/h2-5H,6-8H2,1H3,(H,21,22)(H,18,19,20).
What are the key properties of 4-[[4-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
4-[[4-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 382.83 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 3054234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).