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(1R,4S)-N-[3-(furan-2-ylmethyl)-5-methyl-1,3-thiazol-2-ylidene]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C19H22N2O4S — CID 67095606

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(1R,4S)-N-[3-(furan-2-ylmethyl)-5-methyl-1,3-thiazol-2-ylidene]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCc1cn(Cc2ccco2)/c(=N/C(=O)[C@]23CC[C@](C)(C(=O)O2)C3(C)C)s1
InChIInChI=1S/C19H22N2O4S/c1-12-10-21(11-13-6-5-9-24-13)16(26-12)20-14(22)19-8-7-18(4,15(23)25-19)17(19,2)3/h5-6,9-10H,7-8,11H2,1-4H3/b20-16-/t18-,19+/m1/s1
InChIKeyBYFASYMTUHXNGU-FVQWEEDQSA-N
MW374.46 g/mol
LogP3.05
Rot. Bonds3

About (1R,4S)-N-[3-(furan-2-ylmethyl)-5-methyl-1,3-thiazol-2-ylidene]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

(1R,4S)-N-[3-(furan-2-ylmethyl)-5-methyl-1,3-thiazol-2-ylidene]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 67095606) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is (1R,4S)-N-[3-(furan-2-ylmethyl)-5-methyl-1,3-thiazol-2-ylidene]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1R,4S)-N-[3-(furan-2-ylmethyl)-5-methyl-1,3-thiazol-2-ylidene]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID67095606
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name(1R,4S)-N-[3-(furan-2-ylmethyl)-5-methyl-1,3-thiazol-2-ylidene]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCc1cn(Cc2ccco2)/c(=N/C(=O)[C@]23CC[C@](C)(C(=O)O2)C3(C)C)s1
InChIInChI=1S/C19H22N2O4S/c1-12-10-21(11-13-6-5-9-24-13)16(26-12)20-14(22)19-8-7-18(4,15(23)25-19)17(19,2)3/h5-6,9-10H,7-8,11H2,1-4H3/b20-16-/t18-,19+/m1/s1
InChIKeyBYFASYMTUHXNGU-FVQWEEDQSA-N
XLogP3.05
TPSA73.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,4S)-N-[3-(furan-2-ylmethyl)-5-methyl-1,3-thiazol-2-ylidene]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-N-[3-(furan-2-ylmethyl)-5-methyl-1,3-thiazol-2-ylidene]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1R,4S)-N-[3-(furan-2-ylmethyl)-5-methyl-1,3-thiazol-2-ylidene]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 67095606) is (1R,4S)-N-[3-(furan-2-ylmethyl)-5-methyl-1,3-thiazol-2-ylidene]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1R,4S)-N-[3-(furan-2-ylmethyl)-5-methyl-1,3-thiazol-2-ylidene]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1R,4S)-N-[3-(furan-2-ylmethyl)-5-methyl-1,3-thiazol-2-ylidene]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is Cc1cn(Cc2ccco2)/c(=N/C(=O)[C@]23CC[C@](C)(C(=O)O2)C3(C)C)s1.
What is the InChIKey of (1R,4S)-N-[3-(furan-2-ylmethyl)-5-methyl-1,3-thiazol-2-ylidene]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is BYFASYMTUHXNGU-FVQWEEDQSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-12-10-21(11-13-6-5-9-24-13)16(26-12)20-14(22)19-8-7-18(4,15(23)25-19)17(19,2)3/h5-6,9-10H,7-8,11H2,1-4H3/b20-16-/t18-,19+/m1/s1.
What are the key properties of (1R,4S)-N-[3-(furan-2-ylmethyl)-5-methyl-1,3-thiazol-2-ylidene]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
(1R,4S)-N-[3-(furan-2-ylmethyl)-5-methyl-1,3-thiazol-2-ylidene]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 374.46 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-N-[3-(furan-2-ylmethyl)-5-methyl-1,3-thiazol-2-ylidene]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 67095606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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