4-(4-methoxyphenyl)-3-(4-methylphenyl)-5-oxothiomorpholine-2-carboxylic acid

C19H19NO4S — CID 171320510

IUPAC4-(4-methoxyphenyl)-3-(4-methylphenyl)-5-oxothiomorpholine-2-carboxylic acid
SMILESCOc1ccc(N2C(=O)CSC(C(=O)O)C2c2ccc(C)cc2)cc1
InChIInChI=1S/C19H19NO4S/c1-12-3-5-13(6-4-12)17-18(19(22)23)25-11-16(21)20(17)14-7-9-15(24-2)10-8-14/h3-10,17-18H,11H2,1-2H3,(H,22,23)
InChIKeyQIDFAIJBXDTUJC-UHFFFAOYSA-N
MW357.43 g/mol
LogP3.28
Rot. Bonds4

About 4-(4-methoxyphenyl)-3-(4-methylphenyl)-5-oxothiomorpholine-2-carboxylic acid

4-(4-methoxyphenyl)-3-(4-methylphenyl)-5-oxothiomorpholine-2-carboxylic acid (PubChem CID 171320510) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-3-(4-methylphenyl)-5-oxothiomorpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-3-(4-methylphenyl)-5-oxothiomorpholine-2-carboxylic acid
PubChem CID171320510
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Name4-(4-methoxyphenyl)-3-(4-methylphenyl)-5-oxothiomorpholine-2-carboxylic acid
SMILESCOc1ccc(N2C(=O)CSC(C(=O)O)C2c2ccc(C)cc2)cc1
InChIInChI=1S/C19H19NO4S/c1-12-3-5-13(6-4-12)17-18(19(22)23)25-11-16(21)20(17)14-7-9-15(24-2)10-8-14/h3-10,17-18H,11H2,1-2H3,(H,22,23)
InChIKeyQIDFAIJBXDTUJC-UHFFFAOYSA-N
XLogP3.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-fluorophenyl)-4-(4-methoxyphenyl)-5-oxothiomorpholine-2-carboxylic acid
CID 175653511
1-(4-methoxyphenyl)-2-(4-methylphenyl)-6-oxopiperidine-3-carboxylic acid
CID 171320483
1,2-bis(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 3244527
2-(4-methoxyphenyl)-3-phenyl-1,3-thiazolidin-4-one
CID 2839840
1-(4-methoxyphenyl)-3-methyl-4-(4-methylphenyl)azetidin-2-one
CID 75219177
(2R)-3-(4-methoxyphenyl)-2-(4-phenoxyphenyl)-1,3-thiazolidin-4-one
CID 1274265
N-[4-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]phenyl]acetamide
CID 3861297
(3S,4R)-3-methoxy-1-(4-methoxyphenyl)-4-(4-methylphenyl)azetidin-2-one
CID 102052302
3-(4-iodophenyl)-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one
CID 17384306
3-(4-bromophenyl)-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one
CID 3858882
(2S,3S)-2-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)-6-oxopiperidine-3-carboxamide
CID 26917847
1-(4-fluorophenyl)-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
CID 171320532

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-3-(4-methylphenyl)-5-oxothiomorpholine-2-carboxylic acid?
The IUPAC name of 4-(4-methoxyphenyl)-3-(4-methylphenyl)-5-oxothiomorpholine-2-carboxylic acid (CID 171320510) is 4-(4-methoxyphenyl)-3-(4-methylphenyl)-5-oxothiomorpholine-2-carboxylic acid.
What is the SMILES notation for 4-(4-methoxyphenyl)-3-(4-methylphenyl)-5-oxothiomorpholine-2-carboxylic acid?
The canonical SMILES for 4-(4-methoxyphenyl)-3-(4-methylphenyl)-5-oxothiomorpholine-2-carboxylic acid is COc1ccc(N2C(=O)CSC(C(=O)O)C2c2ccc(C)cc2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-3-(4-methylphenyl)-5-oxothiomorpholine-2-carboxylic acid?
The InChIKey is QIDFAIJBXDTUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-12-3-5-13(6-4-12)17-18(19(22)23)25-11-16(21)20(17)14-7-9-15(24-2)10-8-14/h3-10,17-18H,11H2,1-2H3,(H,22,23).
What are the key properties of 4-(4-methoxyphenyl)-3-(4-methylphenyl)-5-oxothiomorpholine-2-carboxylic acid?
4-(4-methoxyphenyl)-3-(4-methylphenyl)-5-oxothiomorpholine-2-carboxylic acid has a molecular weight of 357.43 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-3-(4-methylphenyl)-5-oxothiomorpholine-2-carboxylic acid is sourced from PubChem (CID 171320510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).