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

C18H16FNO4S — CID 175653511

IUPAC3-(4-fluorophenyl)-4-(4-methoxyphenyl)-5-oxothiomorpholine-2-carboxylic acid
SMILESCOc1ccc(N2C(=O)CSC(C(=O)O)C2c2ccc(F)cc2)cc1
InChIInChI=1S/C18H16FNO4S/c1-24-14-8-6-13(7-9-14)20-15(21)10-25-17(18(22)23)16(20)11-2-4-12(19)5-3-11/h2-9,16-17H,10H2,1H3,(H,22,23)
InChIKeyHJZZUZACFKDUNU-UHFFFAOYSA-N
MW361.39 g/mol
LogP3.11
Rot. Bonds4

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

3-(4-fluorophenyl)-4-(4-methoxyphenyl)-5-oxothiomorpholine-2-carboxylic acid (PubChem CID 175653511) has the molecular formula C18H16FNO4S and a molecular weight of 361.39 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-(4-methoxyphenyl)-5-oxothiomorpholine-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-(4-methoxyphenyl)-5-oxothiomorpholine-2-carboxylic acid
PubChem CID175653511
Molecular FormulaC18H16FNO4S
Molecular Weight361.39 g/mol
Exact Mass361.08
IUPAC Name3-(4-fluorophenyl)-4-(4-methoxyphenyl)-5-oxothiomorpholine-2-carboxylic acid
SMILESCOc1ccc(N2C(=O)CSC(C(=O)O)C2c2ccc(F)cc2)cc1
InChIInChI=1S/C18H16FNO4S/c1-24-14-8-6-13(7-9-14)20-15(21)10-25-17(18(22)23)16(20)11-2-4-12(19)5-3-11/h2-9,16-17H,10H2,1H3,(H,22,23)
InChIKeyHJZZUZACFKDUNU-UHFFFAOYSA-N
XLogP3.11
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-methoxyphenyl)-3-(4-methylphenyl)-5-oxothiomorpholine-2-carboxylic acid
CID 171320510
1-(4-fluorophenyl)-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
CID 171320532
1,2-bis(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 3244527
6-(4-fluorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1-(4-methoxyphenyl)piperidin-2-one
CID 22422028
6-(4-fluorophenyl)-1-(4-methoxyphenyl)-5-(pyrrolidine-1-carbonyl)piperidin-2-one
CID 53298050
1-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 57363347
2-(4-methoxyphenyl)-3-phenyl-1,3-thiazolidin-4-one
CID 2839840
4-fluoro-N-[4-[3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide
CID 42804733
4-(4-fluorophenyl)-2-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 19079853
(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
1-(4-methoxyphenyl)-2-(4-methylphenyl)-6-oxopiperidine-3-carboxylic acid
CID 171320483

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-(4-methoxyphenyl)-5-oxothiomorpholine-2-carboxylic acid?
The IUPAC name of 3-(4-fluorophenyl)-4-(4-methoxyphenyl)-5-oxothiomorpholine-2-carboxylic acid (CID 175653511) is 3-(4-fluorophenyl)-4-(4-methoxyphenyl)-5-oxothiomorpholine-2-carboxylic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-4-(4-methoxyphenyl)-5-oxothiomorpholine-2-carboxylic acid?
The canonical SMILES for 3-(4-fluorophenyl)-4-(4-methoxyphenyl)-5-oxothiomorpholine-2-carboxylic acid is COc1ccc(N2C(=O)CSC(C(=O)O)C2c2ccc(F)cc2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-4-(4-methoxyphenyl)-5-oxothiomorpholine-2-carboxylic acid?
The InChIKey is HJZZUZACFKDUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO4S/c1-24-14-8-6-13(7-9-14)20-15(21)10-25-17(18(22)23)16(20)11-2-4-12(19)5-3-11/h2-9,16-17H,10H2,1H3,(H,22,23).
What are the key properties of 3-(4-fluorophenyl)-4-(4-methoxyphenyl)-5-oxothiomorpholine-2-carboxylic acid?
3-(4-fluorophenyl)-4-(4-methoxyphenyl)-5-oxothiomorpholine-2-carboxylic acid has a molecular weight of 361.39 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-(4-methoxyphenyl)-5-oxothiomorpholine-2-carboxylic acid is sourced from PubChem (CID 175653511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).