(2S)-5-[(2R,3S)-3-[(2S)-2-hydroxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-2-methylpentanal

C18H27NO3S — CID 90705568

IUPAC(2S)-5-[(2R,3S)-3-[(2S)-2-hydroxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-2-methylpentanal
SMILESCC(=Cc1csc(C)n1)[C@@H](O)C[C@@H]1O[C@]1(C)CCC[C@H](C)C=O
InChIInChI=1S/C18H27NO3S/c1-12(10-20)6-5-7-18(4)17(22-18)9-16(21)13(2)8-15-11-23-14(3)19-15/h8,10-12,16-17,21H,5-7,9H2,1-4H3/t12-,16-,17-,18+/m0/s1
InChIKeyGTSHTKSLWBWLEC-GYIHYUDTSA-N
MW337.49 g/mol
LogP3.77
Rot. Bonds9

About (2S)-5-[(2R,3S)-3-[(2S)-2-hydroxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-2-methylpentanal

(2S)-5-[(2R,3S)-3-[(2S)-2-hydroxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-2-methylpentanal (PubChem CID 90705568) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is (2S)-5-[(2R,3S)-3-[(2S)-2-hydroxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-2-methylpentanal.

Molecular Properties

Compound Name(2S)-5-[(2R,3S)-3-[(2S)-2-hydroxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-2-methylpentanal
PubChem CID90705568
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Name(2S)-5-[(2R,3S)-3-[(2S)-2-hydroxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-2-methylpentanal
SMILESCC(=Cc1csc(C)n1)[C@@H](O)C[C@@H]1O[C@]1(C)CCC[C@H](C)C=O
InChIInChI=1S/C18H27NO3S/c1-12(10-20)6-5-7-18(4)17(22-18)9-16(21)13(2)8-15-11-23-14(3)19-15/h8,10-12,16-17,21H,5-7,9H2,1-4H3/t12-,16-,17-,18+/m0/s1
InChIKeyGTSHTKSLWBWLEC-GYIHYUDTSA-N
XLogP3.77
TPSA62.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2S)-5-[(2R,3S)-3-[(2S)-2-hydroxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-2-methylpentanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-5-[(2R,3S)-3-[(E,2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-2-methylpentanal
CID 135710922
(3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-11-[(2R,3S)-2-methyl-3-[(E,2S)-3-methyl-2-(methylamino)-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]oxiran-2-yl]-5-oxoundecanal
CID 131801289
(2S,5R,6S,7S)-10-[(2R,3S)-3-[(E,2S)-2-azido-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-2-hydroxy-3,3,5,6,7-pentamethyldecan-4-one;carbon dioxide
CID 158381001
(3S,6R,7S,8S)-11-[(2R,3S)-3-[(E,2S)-2-amino-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid
CID 10305618
(3S,6R,7S,8S)-11-[(2R)-3-[(E)-2-amino-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid
CID 58734323
[3-[(E)-2-methoxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]methanol
CID 18739761
(E,3S)-3-hydroxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enoic acid
CID 11831158
2-amino-7-hydroxy-4,4,6,8-tetramethyl-11-[2-methyl-3-[3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]oxiran-2-yl]-5-oxoundecanoic acid
CID 87954922
bis((3S,6R,7S,8S)-11-[(2R)-3-[(E)-2-amino-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoate);methane;bis(tetrabutylazanium)
CID 159934393
3,5-dihydroxy-2,6-dimethyl-7-(2-methyl-1,3-thiazol-4-yl)hept-6-enoic acid
CID 85378240
(1E,3R,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-ol
CID 59922940
(E,6R)-6-hydroxy-7-methyl-8-(2-methyl-1,3-thiazol-4-yl)oct-7-en-4-one
CID 101057774

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[(2R,3S)-3-[(2S)-2-hydroxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-2-methylpentanal?
The IUPAC name of (2S)-5-[(2R,3S)-3-[(2S)-2-hydroxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-2-methylpentanal (CID 90705568) is (2S)-5-[(2R,3S)-3-[(2S)-2-hydroxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-2-methylpentanal.
What is the SMILES notation for (2S)-5-[(2R,3S)-3-[(2S)-2-hydroxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-2-methylpentanal?
The canonical SMILES for (2S)-5-[(2R,3S)-3-[(2S)-2-hydroxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-2-methylpentanal is CC(=Cc1csc(C)n1)[C@@H](O)C[C@@H]1O[C@]1(C)CCC[C@H](C)C=O.
What is the InChIKey of (2S)-5-[(2R,3S)-3-[(2S)-2-hydroxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-2-methylpentanal?
The InChIKey is GTSHTKSLWBWLEC-GYIHYUDTSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-12(10-20)6-5-7-18(4)17(22-18)9-16(21)13(2)8-15-11-23-14(3)19-15/h8,10-12,16-17,21H,5-7,9H2,1-4H3/t12-,16-,17-,18+/m0/s1.
What are the key properties of (2S)-5-[(2R,3S)-3-[(2S)-2-hydroxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-2-methylpentanal?
(2S)-5-[(2R,3S)-3-[(2S)-2-hydroxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-2-methylpentanal has a molecular weight of 337.49 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[(2R,3S)-3-[(2S)-2-hydroxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-2-methylpentanal is sourced from PubChem (CID 90705568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).