5-[[2-(naphthalen-1-ylmethyl)-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione

C22H16N2O3S — CID 10810309

IUPAC5-[[2-(naphthalen-1-ylmethyl)-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc3oc(Cc4cccc5ccccc45)nc3c2)S1
InChIInChI=1S/C22H16N2O3S/c25-21-19(28-22(26)24-21)11-13-8-9-18-17(10-13)23-20(27-18)12-15-6-3-5-14-4-1-2-7-16(14)15/h1-10,19H,11-12H2,(H,24,25,26)
InChIKeyKYLSBGKPVYHNRA-UHFFFAOYSA-N
MW388.45 g/mol
LogP4.47
Rot. Bonds4

About 5-[[2-(naphthalen-1-ylmethyl)-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione

5-[[2-(naphthalen-1-ylmethyl)-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 10810309) has the molecular formula C22H16N2O3S and a molecular weight of 388.45 g/mol. Its IUPAC name is 5-[[2-(naphthalen-1-ylmethyl)-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[2-(naphthalen-1-ylmethyl)-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID10810309
Molecular FormulaC22H16N2O3S
Molecular Weight388.45 g/mol
Exact Mass388.09
IUPAC Name5-[[2-(naphthalen-1-ylmethyl)-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc3oc(Cc4cccc5ccccc45)nc3c2)S1
InChIInChI=1S/C22H16N2O3S/c25-21-19(28-22(26)24-21)11-13-8-9-18-17(10-13)23-20(27-18)12-15-6-3-5-14-4-1-2-7-16(14)15/h1-10,19H,11-12H2,(H,24,25,26)
InChIKeyKYLSBGKPVYHNRA-UHFFFAOYSA-N
XLogP4.47
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 10498189
5-[[2-[(4-aminophenyl)methyl]-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 11792363
5-[[2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 10502283
5-[[2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 14674499
4-hydroxy-5-[[2-(naphthalen-1-ylmethyl)-1,3-benzoxazol-5-yl]methyl]-3H-1,3-thiazol-2-one
CID 90895727
(5R)-5-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 129391217
5-[[2-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 10717383
5-[[2-[(3-chlorophenyl)methyl]-1-benzofuran-5-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 88622906
5-[[7-[2-(1,3-benzoxazol-2-yl)ethoxy]quinolin-3-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 21469318
5-[(3,4-dihydroxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3061687
5-[(5-benzyl-6-oxophenanthridin-2-yl)methyl]-1,3-thiazolidine-2,4-dione
CID 86613952
5-[[6-(1,3-benzoxazol-2-ylmethoxy)-1-benzothiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 139728312

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(naphthalen-1-ylmethyl)-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[2-(naphthalen-1-ylmethyl)-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione (CID 10810309) is 5-[[2-(naphthalen-1-ylmethyl)-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[2-(naphthalen-1-ylmethyl)-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[2-(naphthalen-1-ylmethyl)-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2ccc3oc(Cc4cccc5ccccc45)nc3c2)S1.
What is the InChIKey of 5-[[2-(naphthalen-1-ylmethyl)-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is KYLSBGKPVYHNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O3S/c25-21-19(28-22(26)24-21)11-13-8-9-18-17(10-13)23-20(27-18)12-15-6-3-5-14-4-1-2-7-16(14)15/h1-10,19H,11-12H2,(H,24,25,26).
What are the key properties of 5-[[2-(naphthalen-1-ylmethyl)-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[2-(naphthalen-1-ylmethyl)-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 388.45 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(naphthalen-1-ylmethyl)-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10810309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).