5-[[4-[(4-methyl-2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzoxazin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C24H26N2O4S — CID 139709213

IUPAC5-[[4-[(4-methyl-2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzoxazin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCN1CC(COc2ccc(CC3SC(=O)NC3=O)cc2)Oc2cc3c(cc21)CCCC3
InChIInChI=1S/C24H26N2O4S/c1-26-13-19(30-21-12-17-5-3-2-4-16(17)11-20(21)26)14-29-18-8-6-15(7-9-18)10-22-23(27)25-24(28)31-22/h6-9,11-12,19,22H,2-5,10,13-14H2,1H3,(H,25,27,28)
InChIKeyQJHXRWUBBNMQQE-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.74
Rot. Bonds5

About 5-[[4-[(4-methyl-2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzoxazin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[(4-methyl-2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzoxazin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 139709213) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is 5-[[4-[(4-methyl-2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzoxazin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[(4-methyl-2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzoxazin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID139709213
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC Name5-[[4-[(4-methyl-2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzoxazin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCN1CC(COc2ccc(CC3SC(=O)NC3=O)cc2)Oc2cc3c(cc21)CCCC3
InChIInChI=1S/C24H26N2O4S/c1-26-13-19(30-21-12-17-5-3-2-4-16(17)11-20(21)26)14-29-18-8-6-15(7-9-18)10-22-23(27)25-24(28)31-22/h6-9,11-12,19,22H,2-5,10,13-14H2,1H3,(H,25,27,28)
InChIKeyQJHXRWUBBNMQQE-UHFFFAOYSA-N
XLogP3.74
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[[4-[(4-methyl-2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzoxazin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

5-[[4-[(4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride
CID 139709216
5-[[4-(cyclopentylmethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 12944221
5-[[4-(2,3,6,7-tetrahydrocyclobuta[g][1,4]benzodioxin-6-ylmethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 10548829
sodium;hydride;5-[[2-[(4-phenylmethoxyphenyl)methyl]-3,4-dihydro-2H-chromen-6-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 173367553
(4-methyl-2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzoxazin-2-yl)methanol
CID 139709225
(5S)-5-[(4-ethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 130307890
5-[[4-[2-[5-[(4-phenylphenoxy)methyl]-2-sulfanylidene-1,3-oxazolidin-3-yl]propoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 21474794
5-[[4-[[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 22416575
5-[[4-[2-[5-[(3-chlorophenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 21474698
5-[[4-[(4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
CID 139709212
5-[[4-[(1-ethyl-3,4-dihydro-2H-quinolin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 23652354
5-[[4-[(2,3-dimethyl-4-oxo-1,3-benzoxazin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 18356953

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(4-methyl-2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzoxazin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[(4-methyl-2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzoxazin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 139709213) is 5-[[4-[(4-methyl-2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzoxazin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[(4-methyl-2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzoxazin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[(4-methyl-2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzoxazin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is CN1CC(COc2ccc(CC3SC(=O)NC3=O)cc2)Oc2cc3c(cc21)CCCC3.
What is the InChIKey of 5-[[4-[(4-methyl-2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzoxazin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is QJHXRWUBBNMQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-26-13-19(30-21-12-17-5-3-2-4-16(17)11-20(21)26)14-29-18-8-6-15(7-9-18)10-22-23(27)25-24(28)31-22/h6-9,11-12,19,22H,2-5,10,13-14H2,1H3,(H,25,27,28).
What are the key properties of 5-[[4-[(4-methyl-2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzoxazin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[(4-methyl-2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzoxazin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 438.55 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(4-methyl-2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzoxazin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 139709213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).