5-[(2-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-4-hydroxy-3H-1,3-thiazol-2-one

C20H19NO3S — CID 54197399

IUPAC5-[(2-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-4-hydroxy-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(O)c(Cc2ccc3c(c2)CCC(Cc2ccccc2)O3)s1
InChIInChI=1S/C20H19NO3S/c22-19-18(25-20(23)21-19)12-14-6-9-17-15(10-14)7-8-16(24-17)11-13-4-2-1-3-5-13/h1-6,9-10,16,22H,7-8,11-12H2,(H,21,23)
InChIKeyPMUPDWITIYZSPY-UHFFFAOYSA-N
MW353.44 g/mol
LogP3.67
Rot. Bonds4

About 5-[(2-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-4-hydroxy-3H-1,3-thiazol-2-one

5-[(2-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-4-hydroxy-3H-1,3-thiazol-2-one (PubChem CID 54197399) has the molecular formula C20H19NO3S and a molecular weight of 353.44 g/mol. Its IUPAC name is 5-[(2-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-4-hydroxy-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name5-[(2-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-4-hydroxy-3H-1,3-thiazol-2-one
PubChem CID54197399
Molecular FormulaC20H19NO3S
Molecular Weight353.44 g/mol
Exact Mass353.11
IUPAC Name5-[(2-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-4-hydroxy-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(O)c(Cc2ccc3c(c2)CCC(Cc2ccccc2)O3)s1
InChIInChI=1S/C20H19NO3S/c22-19-18(25-20(23)21-19)12-14-6-9-17-15(10-14)7-8-16(24-17)11-13-4-2-1-3-5-13/h1-6,9-10,16,22H,7-8,11-12H2,(H,21,23)
InChIKeyPMUPDWITIYZSPY-UHFFFAOYSA-N
XLogP3.67
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-4-hydroxy-3H-1,3-thiazol-2-one?
The IUPAC name of 5-[(2-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-4-hydroxy-3H-1,3-thiazol-2-one (CID 54197399) is 5-[(2-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-4-hydroxy-3H-1,3-thiazol-2-one.
What is the SMILES notation for 5-[(2-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-4-hydroxy-3H-1,3-thiazol-2-one?
The canonical SMILES for 5-[(2-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-4-hydroxy-3H-1,3-thiazol-2-one is O=c1[nH]c(O)c(Cc2ccc3c(c2)CCC(Cc2ccccc2)O3)s1.
What is the InChIKey of 5-[(2-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-4-hydroxy-3H-1,3-thiazol-2-one?
The InChIKey is PMUPDWITIYZSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3S/c22-19-18(25-20(23)21-19)12-14-6-9-17-15(10-14)7-8-16(24-17)11-13-4-2-1-3-5-13/h1-6,9-10,16,22H,7-8,11-12H2,(H,21,23).
What are the key properties of 5-[(2-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-4-hydroxy-3H-1,3-thiazol-2-one?
5-[(2-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-4-hydroxy-3H-1,3-thiazol-2-one has a molecular weight of 353.44 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-4-hydroxy-3H-1,3-thiazol-2-one is sourced from PubChem (CID 54197399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).