(3R)-N-[4,5-bis(furan-2-yl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

C21H14N2O5S — CID 9119707

IUPAC(3R)-N-[4,5-bis(furan-2-yl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1O[C@@H](C(=O)Nc2nc(-c3ccco3)c(-c3ccco3)s2)Cc2ccccc21
InChIInChI=1S/C21H14N2O5S/c24-19(16-11-12-5-1-2-6-13(12)20(25)28-16)23-21-22-17(14-7-3-9-26-14)18(29-21)15-8-4-10-27-15/h1-10,16H,11H2,(H,22,23,24)/t16-/m1/s1
InChIKeyGMQFLFLLYFKQME-MRXNPFEDSA-N
MW406.42 g/mol
LogP4.38
Rot. Bonds4

About (3R)-N-[4,5-bis(furan-2-yl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

(3R)-N-[4,5-bis(furan-2-yl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 9119707) has the molecular formula C21H14N2O5S and a molecular weight of 406.42 g/mol. Its IUPAC name is (3R)-N-[4,5-bis(furan-2-yl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[4,5-bis(furan-2-yl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID9119707
Molecular FormulaC21H14N2O5S
Molecular Weight406.42 g/mol
Exact Mass406.06
IUPAC Name(3R)-N-[4,5-bis(furan-2-yl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1O[C@@H](C(=O)Nc2nc(-c3ccco3)c(-c3ccco3)s2)Cc2ccccc21
InChIInChI=1S/C21H14N2O5S/c24-19(16-11-12-5-1-2-6-13(12)20(25)28-16)23-21-22-17(14-7-3-9-26-14)18(29-21)15-8-4-10-27-15/h1-10,16H,11H2,(H,22,23,24)/t16-/m1/s1
InChIKeyGMQFLFLLYFKQME-MRXNPFEDSA-N
XLogP4.38
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[4,5-bis(furan-2-yl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of (3R)-N-[4,5-bis(furan-2-yl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 9119707) is (3R)-N-[4,5-bis(furan-2-yl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for (3R)-N-[4,5-bis(furan-2-yl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for (3R)-N-[4,5-bis(furan-2-yl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is O=C1O[C@@H](C(=O)Nc2nc(-c3ccco3)c(-c3ccco3)s2)Cc2ccccc21.
What is the InChIKey of (3R)-N-[4,5-bis(furan-2-yl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is GMQFLFLLYFKQME-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H14N2O5S/c24-19(16-11-12-5-1-2-6-13(12)20(25)28-16)23-21-22-17(14-7-3-9-26-14)18(29-21)15-8-4-10-27-15/h1-10,16H,11H2,(H,22,23,24)/t16-/m1/s1.
What are the key properties of (3R)-N-[4,5-bis(furan-2-yl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
(3R)-N-[4,5-bis(furan-2-yl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 406.42 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[4,5-bis(furan-2-yl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 9119707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).