3-[3-[2-[(2R)-2-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]propyl]-4H-1,2,4-thiadiazol-5-one

C21H26ClN3O3S2 — CID 136659507

IUPAC3-[3-[2-[(2R)-2-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]propyl]-4H-1,2,4-thiadiazol-5-one
SMILESO=C1CC[C@H](C=C[C@@H](O)Cc2cccc(Cl)c2)N1CCSCCCc1nsc(=O)[nH]1
InChIInChI=1S/C21H26ClN3O3S2/c22-16-4-1-3-15(13-16)14-18(26)8-6-17-7-9-20(27)25(17)10-12-29-11-2-5-19-23-21(28)30-24-19/h1,3-4,6,8,13,17-18,26H,2,5,7,9-12,14H2,(H,23,24,28)/t17-,18+/m0/s1
InChIKeyDWOJNLRIOAIFBH-ZWKOTPCHSA-N
MW468.04 g/mol
LogP3.30
Rot. Bonds11

About 3-[3-[2-[(2R)-2-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]propyl]-4H-1,2,4-thiadiazol-5-one

3-[3-[2-[(2R)-2-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]propyl]-4H-1,2,4-thiadiazol-5-one (PubChem CID 136659507) has the molecular formula C21H26ClN3O3S2 and a molecular weight of 468.04 g/mol. Its IUPAC name is 3-[3-[2-[(2R)-2-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]propyl]-4H-1,2,4-thiadiazol-5-one.

Molecular Properties

Compound Name3-[3-[2-[(2R)-2-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]propyl]-4H-1,2,4-thiadiazol-5-one
PubChem CID136659507
Molecular FormulaC21H26ClN3O3S2
Molecular Weight468.04 g/mol
Exact Mass467.11
IUPAC Name3-[3-[2-[(2R)-2-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]propyl]-4H-1,2,4-thiadiazol-5-one
SMILESO=C1CC[C@H](C=C[C@@H](O)Cc2cccc(Cl)c2)N1CCSCCCc1nsc(=O)[nH]1
InChIInChI=1S/C21H26ClN3O3S2/c22-16-4-1-3-15(13-16)14-18(26)8-6-17-7-9-20(27)25(17)10-12-29-11-2-5-19-23-21(28)30-24-19/h1,3-4,6,8,13,17-18,26H,2,5,7,9-12,14H2,(H,23,24,28)/t17-,18+/m0/s1
InChIKeyDWOJNLRIOAIFBH-ZWKOTPCHSA-N
XLogP3.30
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.04
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[(2R)-2-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]propyl]-4H-1,2,4-thiadiazol-5-one?
The IUPAC name of 3-[3-[2-[(2R)-2-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]propyl]-4H-1,2,4-thiadiazol-5-one (CID 136659507) is 3-[3-[2-[(2R)-2-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]propyl]-4H-1,2,4-thiadiazol-5-one.
What is the SMILES notation for 3-[3-[2-[(2R)-2-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]propyl]-4H-1,2,4-thiadiazol-5-one?
The canonical SMILES for 3-[3-[2-[(2R)-2-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]propyl]-4H-1,2,4-thiadiazol-5-one is O=C1CC[C@H](C=C[C@@H](O)Cc2cccc(Cl)c2)N1CCSCCCc1nsc(=O)[nH]1.
What is the InChIKey of 3-[3-[2-[(2R)-2-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]propyl]-4H-1,2,4-thiadiazol-5-one?
The InChIKey is DWOJNLRIOAIFBH-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H26ClN3O3S2/c22-16-4-1-3-15(13-16)14-18(26)8-6-17-7-9-20(27)25(17)10-12-29-11-2-5-19-23-21(28)30-24-19/h1,3-4,6,8,13,17-18,26H,2,5,7,9-12,14H2,(H,23,24,28)/t17-,18+/m0/s1.
What are the key properties of 3-[3-[2-[(2R)-2-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]propyl]-4H-1,2,4-thiadiazol-5-one?
3-[3-[2-[(2R)-2-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]propyl]-4H-1,2,4-thiadiazol-5-one has a molecular weight of 468.04 g/mol, XLogP of 3.30, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[(2R)-2-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]propyl]-4H-1,2,4-thiadiazol-5-one is sourced from PubChem (CID 136659507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).