[(2R,3S)-2-[(4-methyl-2-sulfanylidene-1,3-thiazol-3-yl)oxy]hex-5-en-3-yl] benzoate

C17H19NO3S2 — CID 10665488

IUPAC[(2R,3S)-2-[(4-methyl-2-sulfanylidene-1,3-thiazol-3-yl)oxy]hex-5-en-3-yl] benzoate
SMILESC=CC[C@H](OC(=O)c1ccccc1)[C@@H](C)On1c(C)csc1=S
InChIInChI=1S/C17H19NO3S2/c1-4-8-15(20-16(19)14-9-6-5-7-10-14)13(3)21-18-12(2)11-23-17(18)22/h4-7,9-11,13,15H,1,8H2,2-3H3/t13-,15+/m1/s1
InChIKeyFEOBJULPZFSXKN-HIFRSBDPSA-N
MW349.48 g/mol
LogP4.21
Rot. Bonds7

About [(2R,3S)-2-[(4-methyl-2-sulfanylidene-1,3-thiazol-3-yl)oxy]hex-5-en-3-yl] benzoate

[(2R,3S)-2-[(4-methyl-2-sulfanylidene-1,3-thiazol-3-yl)oxy]hex-5-en-3-yl] benzoate (PubChem CID 10665488) has the molecular formula C17H19NO3S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is [(2R,3S)-2-[(4-methyl-2-sulfanylidene-1,3-thiazol-3-yl)oxy]hex-5-en-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S)-2-[(4-methyl-2-sulfanylidene-1,3-thiazol-3-yl)oxy]hex-5-en-3-yl] benzoate
PubChem CID10665488
Molecular FormulaC17H19NO3S2
Molecular Weight349.48 g/mol
Exact Mass349.08
IUPAC Name[(2R,3S)-2-[(4-methyl-2-sulfanylidene-1,3-thiazol-3-yl)oxy]hex-5-en-3-yl] benzoate
SMILESC=CC[C@H](OC(=O)c1ccccc1)[C@@H](C)On1c(C)csc1=S
InChIInChI=1S/C17H19NO3S2/c1-4-8-15(20-16(19)14-9-6-5-7-10-14)13(3)21-18-12(2)11-23-17(18)22/h4-7,9-11,13,15H,1,8H2,2-3H3/t13-,15+/m1/s1
InChIKeyFEOBJULPZFSXKN-HIFRSBDPSA-N
XLogP4.21
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R)-2-(4-methylphenyl)sulfonyloxyhex-5-en-3-yl] benzoate
CID 101029873
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CID 134930488
3-propan-2-yloxycarbonylhex-5-en-2-yl benzoate
CID 69305019
[(4S,5S,6R)-6-[tert-butyl(diphenyl)silyl]oxy-5-methyl-7-oxohept-1-en-4-yl] benzoate
CID 53495958
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[3-benzoyloxy-1,4-dioxo-1,4-bis(prop-2-enylamino)butan-2-yl] benzoate
CID 18330840
5-ethenyloctan-4-yl (4-methyl-2-sulfanylidene-1,3-thiazol-3-yl) carbonate
CID 11131312
[(3S)-1,1-dibromohexa-1,5-dien-3-yl] benzoate
CID 72711911
[(1E,3S)-1-bromohexa-1,5-dien-3-yl] benzoate
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(4-benzoyloxy-3,3-dipropylhept-6-en-2-yl) benzoate
CID 23126060
[(1R)-1-[(4S,5S)-5-[(1R)-1-benzoyloxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] benzoate
CID 14504024
[(2S,3S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methyl-1-oxohex-5-en-3-yl] benzoate
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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-[(4-methyl-2-sulfanylidene-1,3-thiazol-3-yl)oxy]hex-5-en-3-yl] benzoate?
The IUPAC name of [(2R,3S)-2-[(4-methyl-2-sulfanylidene-1,3-thiazol-3-yl)oxy]hex-5-en-3-yl] benzoate (CID 10665488) is [(2R,3S)-2-[(4-methyl-2-sulfanylidene-1,3-thiazol-3-yl)oxy]hex-5-en-3-yl] benzoate.
What is the SMILES notation for [(2R,3S)-2-[(4-methyl-2-sulfanylidene-1,3-thiazol-3-yl)oxy]hex-5-en-3-yl] benzoate?
The canonical SMILES for [(2R,3S)-2-[(4-methyl-2-sulfanylidene-1,3-thiazol-3-yl)oxy]hex-5-en-3-yl] benzoate is C=CC[C@H](OC(=O)c1ccccc1)[C@@H](C)On1c(C)csc1=S.
What is the InChIKey of [(2R,3S)-2-[(4-methyl-2-sulfanylidene-1,3-thiazol-3-yl)oxy]hex-5-en-3-yl] benzoate?
The InChIKey is FEOBJULPZFSXKN-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H19NO3S2/c1-4-8-15(20-16(19)14-9-6-5-7-10-14)13(3)21-18-12(2)11-23-17(18)22/h4-7,9-11,13,15H,1,8H2,2-3H3/t13-,15+/m1/s1.
What are the key properties of [(2R,3S)-2-[(4-methyl-2-sulfanylidene-1,3-thiazol-3-yl)oxy]hex-5-en-3-yl] benzoate?
[(2R,3S)-2-[(4-methyl-2-sulfanylidene-1,3-thiazol-3-yl)oxy]hex-5-en-3-yl] benzoate has a molecular weight of 349.48 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-[(4-methyl-2-sulfanylidene-1,3-thiazol-3-yl)oxy]hex-5-en-3-yl] benzoate is sourced from PubChem (CID 10665488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).