methyl (4S)-2-(4-but-3-enoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate

C15H17NO3S — CID 11098286

IUPACmethyl (4S)-2-(4-but-3-enoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESC=CCCOc1ccc(C2=N[C@@H](C(=O)OC)CS2)cc1
InChIInChI=1S/C15H17NO3S/c1-3-4-9-19-12-7-5-11(6-8-12)14-16-13(10-20-14)15(17)18-2/h3,5-8,13H,1,4,9-10H2,2H3/t13-/m1/s1
InChIKeyNYGSTZFFWSRDNV-CYBMUJFWSA-N
MW291.37 g/mol
LogP2.68
Rot. Bonds6

About methyl (4S)-2-(4-but-3-enoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate

methyl (4S)-2-(4-but-3-enoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate (PubChem CID 11098286) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is methyl (4S)-2-(4-but-3-enoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-2-(4-but-3-enoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate
PubChem CID11098286
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Namemethyl (4S)-2-(4-but-3-enoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESC=CCCOc1ccc(C2=N[C@@H](C(=O)OC)CS2)cc1
InChIInChI=1S/C15H17NO3S/c1-3-4-9-19-12-7-5-11(6-8-12)14-16-13(10-20-14)15(17)18-2/h3,5-8,13H,1,4,9-10H2,2H3/t13-/m1/s1
InChIKeyNYGSTZFFWSRDNV-CYBMUJFWSA-N
XLogP2.68
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2-(4-but-3-enoxyphenyl)-N-hydroxy-4,5-dihydro-1,3-thiazole-4-carboxamide
CID 10968315
methyl (4S)-2-[4-(4-aminophenyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 102226256
methyl (4S)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 101227988
methyl 2-[2-hydroxy-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 145180716
methyl (4R)-2-[6-[(4R)-4-methoxycarbonyl-4,5-dihydro-1,3-thiazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 71739752
2-(4-butoxyphenyl)-4,5-dihydro-1,3-thiazol-4-ol
CID 59143759
N-(4-but-3-enoxyphenyl)acetamide
CID 11195080
methyl 2-[4-(3-hydroxypropoxy)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 74179993
methyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenoxy)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 174024990
4-(4-pent-4-enoxyphenyl)benzoic acid
CID 19419405
methyl (4R)-2-(2-methoxy-3-methylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 158631456
3-[3-(4-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135871640

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-(4-but-3-enoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl (4S)-2-(4-but-3-enoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate (CID 11098286) is methyl (4S)-2-(4-but-3-enoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl (4S)-2-(4-but-3-enoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl (4S)-2-(4-but-3-enoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate is C=CCCOc1ccc(C2=N[C@@H](C(=O)OC)CS2)cc1.
What is the InChIKey of methyl (4S)-2-(4-but-3-enoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate?
The InChIKey is NYGSTZFFWSRDNV-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-3-4-9-19-12-7-5-11(6-8-12)14-16-13(10-20-14)15(17)18-2/h3,5-8,13H,1,4,9-10H2,2H3/t13-/m1/s1.
What are the key properties of methyl (4S)-2-(4-but-3-enoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate?
methyl (4S)-2-(4-but-3-enoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate has a molecular weight of 291.37 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-2-(4-but-3-enoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 11098286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).