3-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-4-oxo-2H-1,3-benzoxazine-6-carbonitrile

C21H17N3O5S — CID 67694284

IUPAC3-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-4-oxo-2H-1,3-benzoxazine-6-carbonitrile
SMILESN#Cc1ccc2c(c1)C(=O)N(CCOc1ccc(CC3NC(=O)SC3=O)cc1)CO2
InChIInChI=1S/C21H17N3O5S/c22-11-14-3-6-18-16(9-14)19(25)24(12-29-18)7-8-28-15-4-1-13(2-5-15)10-17-20(26)30-21(27)23-17/h1-6,9,17H,7-8,10,12H2,(H,23,27)
InChIKeyBZCSYFMQQOSNMI-UHFFFAOYSA-N
MW423.45 g/mol
LogP2.32
Rot. Bonds6

About 3-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-4-oxo-2H-1,3-benzoxazine-6-carbonitrile

3-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-4-oxo-2H-1,3-benzoxazine-6-carbonitrile (PubChem CID 67694284) has the molecular formula C21H17N3O5S and a molecular weight of 423.45 g/mol. Its IUPAC name is 3-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-4-oxo-2H-1,3-benzoxazine-6-carbonitrile.

Molecular Properties

Compound Name3-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-4-oxo-2H-1,3-benzoxazine-6-carbonitrile
PubChem CID67694284
Molecular FormulaC21H17N3O5S
Molecular Weight423.45 g/mol
Exact Mass423.09
IUPAC Name3-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-4-oxo-2H-1,3-benzoxazine-6-carbonitrile
SMILESN#Cc1ccc2c(c1)C(=O)N(CCOc1ccc(CC3NC(=O)SC3=O)cc1)CO2
InChIInChI=1S/C21H17N3O5S/c22-11-14-3-6-18-16(9-14)19(25)24(12-29-18)7-8-28-15-4-1-13(2-5-15)10-17-20(26)30-21(27)23-17/h1-6,9,17H,7-8,10,12H2,(H,23,27)
InChIKeyBZCSYFMQQOSNMI-UHFFFAOYSA-N
XLogP2.32
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-4-oxo-2H-1,3-benzoxazine-6-carbonitrile?
The IUPAC name of 3-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-4-oxo-2H-1,3-benzoxazine-6-carbonitrile (CID 67694284) is 3-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-4-oxo-2H-1,3-benzoxazine-6-carbonitrile.
What is the SMILES notation for 3-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-4-oxo-2H-1,3-benzoxazine-6-carbonitrile?
The canonical SMILES for 3-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-4-oxo-2H-1,3-benzoxazine-6-carbonitrile is N#Cc1ccc2c(c1)C(=O)N(CCOc1ccc(CC3NC(=O)SC3=O)cc1)CO2.
What is the InChIKey of 3-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-4-oxo-2H-1,3-benzoxazine-6-carbonitrile?
The InChIKey is BZCSYFMQQOSNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5S/c22-11-14-3-6-18-16(9-14)19(25)24(12-29-18)7-8-28-15-4-1-13(2-5-15)10-17-20(26)30-21(27)23-17/h1-6,9,17H,7-8,10,12H2,(H,23,27).
What are the key properties of 3-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-4-oxo-2H-1,3-benzoxazine-6-carbonitrile?
3-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-4-oxo-2H-1,3-benzoxazine-6-carbonitrile has a molecular weight of 423.45 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-4-oxo-2H-1,3-benzoxazine-6-carbonitrile is sourced from PubChem (CID 67694284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).