(4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylic acid

C16H15ClN2O5S — CID 141210116

IUPAC(4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylic acid
SMILESCOc1cccc([C@H]2CN(C(=O)O)S(=O)(=O)N2c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H15ClN2O5S/c1-24-14-4-2-3-11(9-14)15-10-18(16(20)21)25(22,23)19(15)13-7-5-12(17)6-8-13/h2-9,15H,10H2,1H3,(H,20,21)/t15-/m1/s1
InChIKeyNDXGGOSYLNCFTG-OAHLLOKOSA-N
MW382.83 g/mol
LogP3.13
Rot. Bonds3

About (4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylic acid

(4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylic acid (PubChem CID 141210116) has the molecular formula C16H15ClN2O5S and a molecular weight of 382.83 g/mol. Its IUPAC name is (4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylic acid.

Molecular Properties

Compound Name(4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylic acid
PubChem CID141210116
Molecular FormulaC16H15ClN2O5S
Molecular Weight382.83 g/mol
Exact Mass382.04
IUPAC Name(4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylic acid
SMILESCOc1cccc([C@H]2CN(C(=O)O)S(=O)(=O)N2c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H15ClN2O5S/c1-24-14-4-2-3-11(9-14)15-10-18(16(20)21)25(22,23)19(15)13-7-5-12(17)6-8-13/h2-9,15H,10H2,1H3,(H,20,21)/t15-/m1/s1
InChIKeyNDXGGOSYLNCFTG-OAHLLOKOSA-N
XLogP3.13
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.83
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-2-(4-chlorophenyl)-5-(isocyanomethyl)-3-(3-methoxyphenyl)-1,2,5-thiadiazolidine 1,1-dioxide
CID 59485684
2-(4-chlorophenyl)-3-(3-methoxyphenyl)-5-pyrazin-2-yl-1,2,5-thiadiazolidine 1,1-dioxide
CID 68704435
(3S)-2-(4-chlorophenyl)-3-(3-methoxyphenyl)-5-pyrazin-2-yl-1,2,5-thiadiazolidine 1,1-dioxide
CID 59486037
methyl 3-[[(4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]methyl]-1,2-oxazole-5-carboxylate
CID 59485635
3-[(4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]propane-1-sulfonamide
CID 59485804
4-[5-(4-chlorophenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 170949200
(3R,4S)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962565
(3R,4R)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962564
4-[[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzoic acid
CID 122033957
(3aS,6aR)-1-(4-chlorophenyl)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 6554619
bis[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 174863821
[2-(4-chlorophenyl)pyrimidin-5-yl]-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 92614062

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylic acid?
The IUPAC name of (4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylic acid (CID 141210116) is (4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylic acid.
What is the SMILES notation for (4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylic acid?
The canonical SMILES for (4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylic acid is COc1cccc([C@H]2CN(C(=O)O)S(=O)(=O)N2c2ccc(Cl)cc2)c1.
What is the InChIKey of (4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylic acid?
The InChIKey is NDXGGOSYLNCFTG-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H15ClN2O5S/c1-24-14-4-2-3-11(9-14)15-10-18(16(20)21)25(22,23)19(15)13-7-5-12(17)6-8-13/h2-9,15H,10H2,1H3,(H,20,21)/t15-/m1/s1.
What are the key properties of (4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylic acid?
(4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylic acid has a molecular weight of 382.83 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylic acid is sourced from PubChem (CID 141210116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).