(3S)-2-[[2,5-difluoro-4-(3-prop-2-enoxyoxetan-3-yl)phenyl]methyl]-6-[(2E,4Z)-hepta-2,4-dien-3-yl]-3-methylthiazinane

C25H33F2NO2S — CID 145227103

IUPAC(3S)-2-[[2,5-difluoro-4-(3-prop-2-enoxyoxetan-3-yl)phenyl]methyl]-6-[(2E,4Z)-hepta-2,4-dien-3-yl]-3-methylthiazinane
SMILESC=CCOC1(c2cc(F)c(CN3SC(C(/C=C\CC)=C/C)CC[C@@H]3C)cc2F)COC1
InChIInChI=1S/C25H33F2NO2S/c1-5-8-9-19(7-3)24-11-10-18(4)28(31-24)15-20-13-23(27)21(14-22(20)26)25(16-29-17-25)30-12-6-2/h6-9,13-14,18,24H,2,5,10-12,15-17H2,1,3-4H3/b9-8-,19-7+/t18-,24?/m0/s1
InChIKeyWKVYAICGZAUWGH-CMDQGMMJSA-N
MW449.61 g/mol
LogP6.31
Rot. Bonds9

About (3S)-2-[[2,5-difluoro-4-(3-prop-2-enoxyoxetan-3-yl)phenyl]methyl]-6-[(2E,4Z)-hepta-2,4-dien-3-yl]-3-methylthiazinane

(3S)-2-[[2,5-difluoro-4-(3-prop-2-enoxyoxetan-3-yl)phenyl]methyl]-6-[(2E,4Z)-hepta-2,4-dien-3-yl]-3-methylthiazinane (PubChem CID 145227103) has the molecular formula C25H33F2NO2S and a molecular weight of 449.61 g/mol. Its IUPAC name is (3S)-2-[[2,5-difluoro-4-(3-prop-2-enoxyoxetan-3-yl)phenyl]methyl]-6-[(2E,4Z)-hepta-2,4-dien-3-yl]-3-methylthiazinane.

Molecular Properties

Compound Name(3S)-2-[[2,5-difluoro-4-(3-prop-2-enoxyoxetan-3-yl)phenyl]methyl]-6-[(2E,4Z)-hepta-2,4-dien-3-yl]-3-methylthiazinane
PubChem CID145227103
Molecular FormulaC25H33F2NO2S
Molecular Weight449.61 g/mol
Exact Mass449.22
IUPAC Name(3S)-2-[[2,5-difluoro-4-(3-prop-2-enoxyoxetan-3-yl)phenyl]methyl]-6-[(2E,4Z)-hepta-2,4-dien-3-yl]-3-methylthiazinane
SMILESC=CCOC1(c2cc(F)c(CN3SC(C(/C=C\CC)=C/C)CC[C@@H]3C)cc2F)COC1
InChIInChI=1S/C25H33F2NO2S/c1-5-8-9-19(7-3)24-11-10-18(4)28(31-24)15-20-13-23(27)21(14-22(20)26)25(16-29-17-25)30-12-6-2/h6-9,13-14,18,24H,2,5,10-12,15-17H2,1,3-4H3/b9-8-,19-7+/t18-,24?/m0/s1
InChIKeyWKVYAICGZAUWGH-CMDQGMMJSA-N
XLogP6.31
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.61
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[[2,5-difluoro-4-(3-prop-2-enoxyoxetan-3-yl)phenyl]methyl]-6-[(2E,4Z)-hepta-2,4-dien-3-yl]-3-methylthiazinane?
The IUPAC name of (3S)-2-[[2,5-difluoro-4-(3-prop-2-enoxyoxetan-3-yl)phenyl]methyl]-6-[(2E,4Z)-hepta-2,4-dien-3-yl]-3-methylthiazinane (CID 145227103) is (3S)-2-[[2,5-difluoro-4-(3-prop-2-enoxyoxetan-3-yl)phenyl]methyl]-6-[(2E,4Z)-hepta-2,4-dien-3-yl]-3-methylthiazinane.
What is the SMILES notation for (3S)-2-[[2,5-difluoro-4-(3-prop-2-enoxyoxetan-3-yl)phenyl]methyl]-6-[(2E,4Z)-hepta-2,4-dien-3-yl]-3-methylthiazinane?
The canonical SMILES for (3S)-2-[[2,5-difluoro-4-(3-prop-2-enoxyoxetan-3-yl)phenyl]methyl]-6-[(2E,4Z)-hepta-2,4-dien-3-yl]-3-methylthiazinane is C=CCOC1(c2cc(F)c(CN3SC(C(/C=C\CC)=C/C)CC[C@@H]3C)cc2F)COC1.
What is the InChIKey of (3S)-2-[[2,5-difluoro-4-(3-prop-2-enoxyoxetan-3-yl)phenyl]methyl]-6-[(2E,4Z)-hepta-2,4-dien-3-yl]-3-methylthiazinane?
The InChIKey is WKVYAICGZAUWGH-CMDQGMMJSA-N. The full InChI is InChI=1S/C25H33F2NO2S/c1-5-8-9-19(7-3)24-11-10-18(4)28(31-24)15-20-13-23(27)21(14-22(20)26)25(16-29-17-25)30-12-6-2/h6-9,13-14,18,24H,2,5,10-12,15-17H2,1,3-4H3/b9-8-,19-7+/t18-,24?/m0/s1.
What are the key properties of (3S)-2-[[2,5-difluoro-4-(3-prop-2-enoxyoxetan-3-yl)phenyl]methyl]-6-[(2E,4Z)-hepta-2,4-dien-3-yl]-3-methylthiazinane?
(3S)-2-[[2,5-difluoro-4-(3-prop-2-enoxyoxetan-3-yl)phenyl]methyl]-6-[(2E,4Z)-hepta-2,4-dien-3-yl]-3-methylthiazinane has a molecular weight of 449.61 g/mol, XLogP of 6.31, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[[2,5-difluoro-4-(3-prop-2-enoxyoxetan-3-yl)phenyl]methyl]-6-[(2E,4Z)-hepta-2,4-dien-3-yl]-3-methylthiazinane is sourced from PubChem (CID 145227103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).