(3S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione

C19H15N3O3S2 — CID 1078930

IUPAC(3S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione
SMILESCc1nnc(S[C@H]2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2=O)s1
InChIInChI=1S/C19H15N3O3S2/c1-12-20-21-19(26-12)27-16-11-17(23)22(18(16)24)13-7-9-15(10-8-13)25-14-5-3-2-4-6-14/h2-10,16H,11H2,1H3/t16-/m0/s1
InChIKeyLGJAYNQTQBXABU-INIZCTEOSA-N
MW397.48 g/mol
LogP4.06
Rot. Bonds5

About (3S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione

(3S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 1078930) has the molecular formula C19H15N3O3S2 and a molecular weight of 397.48 g/mol. Its IUPAC name is (3S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione
PubChem CID1078930
Molecular FormulaC19H15N3O3S2
Molecular Weight397.48 g/mol
Exact Mass397.06
IUPAC Name(3S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione
SMILESCc1nnc(S[C@H]2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2=O)s1
InChIInChI=1S/C19H15N3O3S2/c1-12-20-21-19(26-12)27-16-11-17(23)22(18(16)24)13-7-9-15(10-8-13)25-14-5-3-2-4-6-14/h2-10,16H,11H2,1H3/t16-/m0/s1
InChIKeyLGJAYNQTQBXABU-INIZCTEOSA-N
XLogP4.06
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxyphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione
CID 3135980
3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 2888938
1-(4-phenoxyphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione
CID 2936672
3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione
CID 2931430
2-[(3R)-2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 1230373
(3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 1038336
(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione
CID 2008447
3-(4-methoxyphenyl)sulfanyl-1-phenylpyrrolidine-2,5-dione
CID 12689585
(3S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylpyrrolidine-2,5-dione
CID 2059029
3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione
CID 4891991
3-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione
CID 4241705
2-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile
CID 23917057

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione (CID 1078930) is (3S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione is Cc1nnc(S[C@H]2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2=O)s1.
What is the InChIKey of (3S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is LGJAYNQTQBXABU-INIZCTEOSA-N. The full InChI is InChI=1S/C19H15N3O3S2/c1-12-20-21-19(26-12)27-16-11-17(23)22(18(16)24)13-7-9-15(10-8-13)25-14-5-3-2-4-6-14/h2-10,16H,11H2,1H3/t16-/m0/s1.
What are the key properties of (3S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione?
(3S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 397.48 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 1078930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).