[2-[(E)-pent-3-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate

C14H21NO3S — CID 143636904

IUPAC[2-[(E)-pent-3-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
SMILESC/C=C/CCC1=NC2CCC(COC(C)=O)OC2S1
InChIInChI=1S/C14H21NO3S/c1-3-4-5-6-13-15-12-8-7-11(9-17-10(2)16)18-14(12)19-13/h3-4,11-12,14H,5-9H2,1-2H3/b4-3+
InChIKeyPNQSQYFCIURDAA-ONEGZZNKSA-N
MW283.39 g/mol
LogP2.92
Rot. Bonds5

About [2-[(E)-pent-3-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate

[2-[(E)-pent-3-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate (PubChem CID 143636904) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is [2-[(E)-pent-3-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate.

Molecular Properties

Compound Name[2-[(E)-pent-3-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
PubChem CID143636904
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name[2-[(E)-pent-3-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
SMILESC/C=C/CCC1=NC2CCC(COC(C)=O)OC2S1
InChIInChI=1S/C14H21NO3S/c1-3-4-5-6-13-15-12-8-7-11(9-17-10(2)16)18-14(12)19-13/h3-4,11-12,14H,5-9H2,1-2H3/b4-3+
InChIKeyPNQSQYFCIURDAA-ONEGZZNKSA-N
XLogP2.92
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3aR,5R,7aR)-2-but-3-enyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
CID 173053460
[(5R)-2-(dimethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
CID 173098274
[(5R,6S,7R)-6,7-diacetyloxy-2-propyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
CID 59153255
[(5R,6S,7R)-6,7-diacetyloxy-2-butyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
CID 59153267
(2-prop-2-enylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methyl acetate
CID 137247779
(5,6-dimethyloxan-2-yl)methyl acetate
CID 164565040
[(5R)-2-(2,2-difluoroethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
CID 173053548
ethane;(5-propan-2-yloxolan-2-yl)methyl acetate
CID 142391715
3-[5-(acetyloxymethyl)oxolan-2-yl]prop-2-enoic acid
CID 175935617
[(3aR,5S,6S,7S,7aR)-2-(methoxymethyl)-6,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
CID 71105179
(5-acetyloxy-6-hydroxyoxan-2-yl)methyl acetate
CID 142113480
pent-3-enyl acetate
CID 54089070

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-pent-3-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate?
The IUPAC name of [2-[(E)-pent-3-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate (CID 143636904) is [2-[(E)-pent-3-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate.
What is the SMILES notation for [2-[(E)-pent-3-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate?
The canonical SMILES for [2-[(E)-pent-3-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate is C/C=C/CCC1=NC2CCC(COC(C)=O)OC2S1.
What is the InChIKey of [2-[(E)-pent-3-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate?
The InChIKey is PNQSQYFCIURDAA-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-3-4-5-6-13-15-12-8-7-11(9-17-10(2)16)18-14(12)19-13/h3-4,11-12,14H,5-9H2,1-2H3/b4-3+.
What are the key properties of [2-[(E)-pent-3-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate?
[2-[(E)-pent-3-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate has a molecular weight of 283.39 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-pent-3-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate is sourced from PubChem (CID 143636904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).