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

C21H23ClN2O4S — CID 139709216

IUPAC5-[[4-[(4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride
SMILESCc1ccc2c(c1)OC(COc1ccc(CC3SC(=O)NC3=O)cc1)CN2C.Cl
InChIInChI=1S/C21H22N2O4S.ClH/c1-13-3-8-17-18(9-13)27-16(11-23(17)2)12-26-15-6-4-14(5-7-15)10-19-20(24)22-21(25)28-19;/h3-9,16,19H,10-12H2,1-2H3,(H,22,24,25);1H
InChIKeyNCFKYXMKURHQPU-UHFFFAOYSA-N
MW434.95 g/mol
LogP3.59
Rot. Bonds5

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

5-[[4-[(4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride (PubChem CID 139709216) has the molecular formula C21H23ClN2O4S and a molecular weight of 434.95 g/mol. Its IUPAC name is 5-[[4-[(4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name5-[[4-[(4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride
PubChem CID139709216
Molecular FormulaC21H23ClN2O4S
Molecular Weight434.95 g/mol
Exact Mass434.11
IUPAC Name5-[[4-[(4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride
SMILESCc1ccc2c(c1)OC(COc1ccc(CC3SC(=O)NC3=O)cc1)CN2C.Cl
InChIInChI=1S/C21H22N2O4S.ClH/c1-13-3-8-17-18(9-13)27-16(11-23(17)2)12-26-15-6-4-14(5-7-15)10-19-20(24)22-21(25)28-19;/h3-9,16,19H,10-12H2,1-2H3,(H,22,24,25);1H
InChIKeyNCFKYXMKURHQPU-UHFFFAOYSA-N
XLogP3.59
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', '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]-1,3-thiazolidine-2,4-dione;hydrochloride?
The IUPAC name of 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) is 5-[[4-[(4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride.
What is the SMILES notation for 5-[[4-[(4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride?
The canonical SMILES for 5-[[4-[(4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride is Cc1ccc2c(c1)OC(COc1ccc(CC3SC(=O)NC3=O)cc1)CN2C.Cl.
What is the InChIKey of 5-[[4-[(4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride?
The InChIKey is NCFKYXMKURHQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S.ClH/c1-13-3-8-17-18(9-13)27-16(11-23(17)2)12-26-15-6-4-14(5-7-15)10-19-20(24)22-21(25)28-19;/h3-9,16,19H,10-12H2,1-2H3,(H,22,24,25);1H.
What are the key properties of 5-[[4-[(4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride?
5-[[4-[(4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride has a molecular weight of 434.95 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 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]-1,3-thiazolidine-2,4-dione;hydrochloride is sourced from PubChem (CID 139709216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).