(2-prop-2-enylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methyl acetate

C12H18N2O3S — CID 137247779

IUPAC(2-prop-2-enylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methyl acetate
SMILESC=CC/N=C1/NC2CCC(COC(C)=O)OC2S1
InChIInChI=1S/C12H18N2O3S/c1-3-6-13-12-14-10-5-4-9(7-16-8(2)15)17-11(10)18-12/h3,9-11H,1,4-7H2,2H3,(H,13,14)
InChIKeyBQWSKAJEDZSLOO-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.30
Rot. Bonds4

About (2-prop-2-enylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methyl acetate

(2-prop-2-enylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methyl acetate (PubChem CID 137247779) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is (2-prop-2-enylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methyl acetate.

Molecular Properties

Compound Name(2-prop-2-enylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methyl acetate
PubChem CID137247779
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name(2-prop-2-enylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methyl acetate
SMILESC=CC/N=C1/NC2CCC(COC(C)=O)OC2S1
InChIInChI=1S/C12H18N2O3S/c1-3-6-13-12-14-10-5-4-9(7-16-8(2)15)17-11(10)18-12/h3,9-11H,1,4-7H2,2H3,(H,13,14)
InChIKeyBQWSKAJEDZSLOO-UHFFFAOYSA-N
XLogP1.30
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(5R)-2-(2,2-difluoroethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
CID 173053548
[(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
(5,6-dimethyloxan-2-yl)methyl acetate
CID 164565040
[(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-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
CID 135907982
[2-[(E)-pent-3-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
CID 143636904
5-[(1S)-1-hydroxyethyl]-2-prop-2-enylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 136506848
[(3aS,5R,6R,7S,7aR)-2-[3-[[(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]thiazol-2-ylidene]amino]-2-hydroxypropyl]imino-6,7-diacetyloxy-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]thiazol-5-yl]methyl acetate
CID 136703561
ethane;(5-propan-2-yloxolan-2-yl)methyl acetate
CID 142391715
3-[5-(acetyloxymethyl)oxolan-2-yl]prop-2-enoic acid
CID 175935617
[(3aR,5R,6S,7R,7aR)-6,7-diacetyloxy-2-(3,3-difluoropropylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
CID 136597429
1-[5-(acetyloxymethyl)oxolan-2-yl]ethenyl 2-methylprop-2-enoate
CID 67891878

Frequently Asked Questions

What is the IUPAC name of (2-prop-2-enylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methyl acetate?
The IUPAC name of (2-prop-2-enylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methyl acetate (CID 137247779) is (2-prop-2-enylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methyl acetate.
What is the SMILES notation for (2-prop-2-enylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methyl acetate?
The canonical SMILES for (2-prop-2-enylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methyl acetate is C=CC/N=C1/NC2CCC(COC(C)=O)OC2S1.
What is the InChIKey of (2-prop-2-enylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methyl acetate?
The InChIKey is BQWSKAJEDZSLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-3-6-13-12-14-10-5-4-9(7-16-8(2)15)17-11(10)18-12/h3,9-11H,1,4-7H2,2H3,(H,13,14).
What are the key properties of (2-prop-2-enylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methyl acetate?
(2-prop-2-enylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methyl acetate has a molecular weight of 270.35 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-prop-2-enylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methyl acetate is sourced from PubChem (CID 137247779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).