(2S,4Z)-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,3,6,7,8,9-hexahydrooxecin-10-one

C16H21NO2S — CID 11833188

IUPAC(2S,4Z)-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,3,6,7,8,9-hexahydrooxecin-10-one
SMILESC/C(=C\c1csc(C)n1)[C@@H]1C/C=C\CCCCC(=O)O1
InChIInChI=1S/C16H21NO2S/c1-12(10-14-11-20-13(2)17-14)15-8-6-4-3-5-7-9-16(18)19-15/h4,6,10-11,15H,3,5,7-9H2,1-2H3/b6-4-,12-10+/t15-/m0/s1
InChIKeyPXRHDFPSNJGIEI-SZVLQLAPSA-N
MW291.42 g/mol
LogP4.29
Rot. Bonds2

About (2S,4Z)-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,3,6,7,8,9-hexahydrooxecin-10-one

(2S,4Z)-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,3,6,7,8,9-hexahydrooxecin-10-one (PubChem CID 11833188) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is (2S,4Z)-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,3,6,7,8,9-hexahydrooxecin-10-one.

Molecular Properties

Compound Name(2S,4Z)-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,3,6,7,8,9-hexahydrooxecin-10-one
PubChem CID11833188
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name(2S,4Z)-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,3,6,7,8,9-hexahydrooxecin-10-one
SMILESC/C(=C\c1csc(C)n1)[C@@H]1C/C=C\CCCCC(=O)O1
InChIInChI=1S/C16H21NO2S/c1-12(10-14-11-20-13(2)17-14)15-8-6-4-3-5-7-9-16(18)19-15/h4,6,10-11,15H,3,5,7-9H2,1-2H3/b6-4-,12-10+/t15-/m0/s1
InChIKeyPXRHDFPSNJGIEI-SZVLQLAPSA-N
XLogP4.29
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,8-dihydroxy-5,5,7-trimethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 85070408
(4S,5S,7R,8R,9R,13Z,16R)-4,8-dihydroxy-5,7,9-trimethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 21458166
(4S,5R,7R,8R,9R,13Z,16R)-4,8-dihydroxy-5,7,9-trimethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 21458181
(4S,7R,8S,9S,15Z,18S)-4,8-dihydroxy-5,5,7,9-tetramethyl-18-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione
CID 10505737
(1R,2S,6S,8Z,13R,14S,15R)-2,14-dihydroxy-1,15-dimethyl-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-oxabicyclo[11.3.1]heptadec-8-ene-4,16-dione
CID 71135948
(4R,7S,8R,9R,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 10600701
(4S,7R,8S,9S,13Z,16R)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 10814495
(4S,7S,8R,9S,13E,16R)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 10766994
(8S,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 59107826
(4S,8R,10Z,15S,16S,17S)-4,16-dihydroxy-15,17-dimethyl-8-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7-oxaspiro[2.15]octadec-10-ene-6,18-dione
CID 21456818
4,8-dihydroxy-5,7,9,11-tetramethyl-18-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione
CID 74026072
10,10,11,11-tetramethyl-7-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1,8-dioxacyclohexadec-4-ene-9,13-dione
CID 91360337

Frequently Asked Questions

What is the IUPAC name of (2S,4Z)-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,3,6,7,8,9-hexahydrooxecin-10-one?
The IUPAC name of (2S,4Z)-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,3,6,7,8,9-hexahydrooxecin-10-one (CID 11833188) is (2S,4Z)-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,3,6,7,8,9-hexahydrooxecin-10-one.
What is the SMILES notation for (2S,4Z)-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,3,6,7,8,9-hexahydrooxecin-10-one?
The canonical SMILES for (2S,4Z)-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,3,6,7,8,9-hexahydrooxecin-10-one is C/C(=C\c1csc(C)n1)[C@@H]1C/C=C\CCCCC(=O)O1.
What is the InChIKey of (2S,4Z)-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,3,6,7,8,9-hexahydrooxecin-10-one?
The InChIKey is PXRHDFPSNJGIEI-SZVLQLAPSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-12(10-14-11-20-13(2)17-14)15-8-6-4-3-5-7-9-16(18)19-15/h4,6,10-11,15H,3,5,7-9H2,1-2H3/b6-4-,12-10+/t15-/m0/s1.
What are the key properties of (2S,4Z)-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,3,6,7,8,9-hexahydrooxecin-10-one?
(2S,4Z)-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,3,6,7,8,9-hexahydrooxecin-10-one has a molecular weight of 291.42 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4Z)-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,3,6,7,8,9-hexahydrooxecin-10-one is sourced from PubChem (CID 11833188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).