5-[[4-[(4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione

C40H36N2O4S — CID 139709212

IUPAC5-[[4-[(4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
SMILESCc1ccc2c(c1)OC(COc1ccc(CC3SC(=O)N(C(c4ccccc4)(c4ccccc4)c4ccccc4)C3=O)cc1)CN2C
InChIInChI=1S/C40H36N2O4S/c1-28-18-23-35-36(24-28)46-34(26-41(35)2)27-45-33-21-19-29(20-22-33)25-37-38(43)42(39(44)47-37)40(30-12-6-3-7-13-30,31-14-8-4-9-15-31)32-16-10-5-11-17-32/h3-24,34,37H,25-27H2,1-2H3
InChIKeyDWAVYKIRYWTQCO-UHFFFAOYSA-N
MW640.81 g/mol
LogP7.87
Rot. Bonds9

About 5-[[4-[(4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione

5-[[4-[(4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione (PubChem CID 139709212) has the molecular formula C40H36N2O4S and a molecular weight of 640.81 g/mol. Its IUPAC name is 5-[[4-[(4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[(4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
PubChem CID139709212
Molecular FormulaC40H36N2O4S
Molecular Weight640.81 g/mol
Exact Mass640.24
IUPAC Name5-[[4-[(4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
SMILESCc1ccc2c(c1)OC(COc1ccc(CC3SC(=O)N(C(c4ccccc4)(c4ccccc4)c4ccccc4)C3=O)cc1)CN2C
InChIInChI=1S/C40H36N2O4S/c1-28-18-23-35-36(24-28)46-34(26-41(35)2)27-45-33-21-19-29(20-22-33)25-37-38(43)42(39(44)47-37)40(30-12-6-3-7-13-30,31-14-8-4-9-15-31)32-16-10-5-11-17-32/h3-24,34,37H,25-27H2,1-2H3
InChIKeyDWAVYKIRYWTQCO-UHFFFAOYSA-N
XLogP7.87
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.81
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione?
The IUPAC name of 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) is 5-[[4-[(4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[(4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[(4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione is Cc1ccc2c(c1)OC(COc1ccc(CC3SC(=O)N(C(c4ccccc4)(c4ccccc4)c4ccccc4)C3=O)cc1)CN2C.
What is the InChIKey of 5-[[4-[(4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione?
The InChIKey is DWAVYKIRYWTQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N2O4S/c1-28-18-23-35-36(24-28)46-34(26-41(35)2)27-45-33-21-19-29(20-22-33)25-37-38(43)42(39(44)47-37)40(30-12-6-3-7-13-30,31-14-8-4-9-15-31)32-16-10-5-11-17-32/h3-24,34,37H,25-27H2,1-2H3.
What are the key properties of 5-[[4-[(4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione?
5-[[4-[(4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione has a molecular weight of 640.81 g/mol, XLogP of 7.87, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 139709212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).