[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]methanone

C21H19ClN2O3S — CID 4292223

IUPAC[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]methanone
SMILESCOc1ccc(C2SCCN2C(=O)c2c(-c3ccccc3Cl)noc2C)cc1
InChIInChI=1S/C21H19ClN2O3S/c1-13-18(19(23-27-13)16-5-3-4-6-17(16)22)20(25)24-11-12-28-21(24)14-7-9-15(26-2)10-8-14/h3-10,21H,11-12H2,1-2H3
InChIKeyKUBZOHHIRTYTHH-UHFFFAOYSA-N
MW414.91 g/mol
LogP5.20
Rot. Bonds4

About [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]methanone

[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]methanone (PubChem CID 4292223) has the molecular formula C21H19ClN2O3S and a molecular weight of 414.91 g/mol. Its IUPAC name is [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]methanone.

Molecular Properties

Compound Name[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]methanone
PubChem CID4292223
Molecular FormulaC21H19ClN2O3S
Molecular Weight414.91 g/mol
Exact Mass414.08
IUPAC Name[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]methanone
SMILESCOc1ccc(C2SCCN2C(=O)c2c(-c3ccccc3Cl)noc2C)cc1
InChIInChI=1S/C21H19ClN2O3S/c1-13-18(19(23-27-13)16-5-3-4-6-17(16)22)20(25)24-11-12-28-21(24)14-7-9-15(26-2)10-8-14/h3-10,21H,11-12H2,1-2H3
InChIKeyKUBZOHHIRTYTHH-UHFFFAOYSA-N
XLogP5.20
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.91
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]methanone?
The IUPAC name of [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]methanone (CID 4292223) is [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]methanone.
What is the SMILES notation for [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]methanone?
The canonical SMILES for [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]methanone is COc1ccc(C2SCCN2C(=O)c2c(-c3ccccc3Cl)noc2C)cc1.
What is the InChIKey of [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]methanone?
The InChIKey is KUBZOHHIRTYTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3S/c1-13-18(19(23-27-13)16-5-3-4-6-17(16)22)20(25)24-11-12-28-21(24)14-7-9-15(26-2)10-8-14/h3-10,21H,11-12H2,1-2H3.
What are the key properties of [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]methanone?
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]methanone has a molecular weight of 414.91 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]methanone is sourced from PubChem (CID 4292223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).