(5R)-5-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1-[2-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]sulfanyl]ethyl]pyrrolidin-2-one

C21H26N2O3S2 — CID 91205705

IUPAC(5R)-5-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1-[2-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]sulfanyl]ethyl]pyrrolidin-2-one
SMILESCc1cccc(C[C@H](O)C=C[C@H]2CCC(=O)N2CCSc2ncc(CO)s2)c1
InChIInChI=1S/C21H26N2O3S2/c1-15-3-2-4-16(11-15)12-18(25)7-5-17-6-8-20(26)23(17)9-10-27-21-22-13-19(14-24)28-21/h2-5,7,11,13,17-18,24-25H,6,8-10,12,14H2,1H3/t17-,18+/m0/s1
InChIKeyDKSQBFCQUKJQDD-ZWKOTPCHSA-N
MW418.58 g/mol
LogP3.19
Rot. Bonds9

About (5R)-5-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1-[2-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]sulfanyl]ethyl]pyrrolidin-2-one

(5R)-5-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1-[2-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]sulfanyl]ethyl]pyrrolidin-2-one (PubChem CID 91205705) has the molecular formula C21H26N2O3S2 and a molecular weight of 418.58 g/mol. Its IUPAC name is (5R)-5-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1-[2-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]sulfanyl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1-[2-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]sulfanyl]ethyl]pyrrolidin-2-one
PubChem CID91205705
Molecular FormulaC21H26N2O3S2
Molecular Weight418.58 g/mol
Exact Mass418.14
IUPAC Name(5R)-5-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1-[2-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]sulfanyl]ethyl]pyrrolidin-2-one
SMILESCc1cccc(C[C@H](O)C=C[C@H]2CCC(=O)N2CCSc2ncc(CO)s2)c1
InChIInChI=1S/C21H26N2O3S2/c1-15-3-2-4-16(11-15)12-18(25)7-5-17-6-8-20(26)23(17)9-10-27-21-22-13-19(14-24)28-21/h2-5,7,11,13,17-18,24-25H,6,8-10,12,14H2,1H3/t17-,18+/m0/s1
InChIKeyDKSQBFCQUKJQDD-ZWKOTPCHSA-N
XLogP3.19
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1-[2-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]sulfanyl]ethyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1-[2-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]sulfanyl]ethyl]pyrrolidin-2-one (CID 91205705) is (5R)-5-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1-[2-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]sulfanyl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1-[2-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]sulfanyl]ethyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1-[2-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]sulfanyl]ethyl]pyrrolidin-2-one is Cc1cccc(C[C@H](O)C=C[C@H]2CCC(=O)N2CCSc2ncc(CO)s2)c1.
What is the InChIKey of (5R)-5-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1-[2-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]sulfanyl]ethyl]pyrrolidin-2-one?
The InChIKey is DKSQBFCQUKJQDD-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H26N2O3S2/c1-15-3-2-4-16(11-15)12-18(25)7-5-17-6-8-20(26)23(17)9-10-27-21-22-13-19(14-24)28-21/h2-5,7,11,13,17-18,24-25H,6,8-10,12,14H2,1H3/t17-,18+/m0/s1.
What are the key properties of (5R)-5-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1-[2-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]sulfanyl]ethyl]pyrrolidin-2-one?
(5R)-5-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1-[2-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]sulfanyl]ethyl]pyrrolidin-2-one has a molecular weight of 418.58 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1-[2-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]sulfanyl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 91205705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).