2-imino-3-[[4-[2-(2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidin-4-one

C21H20N4O3S — CID 139914947

IUPAC2-imino-3-[[4-[2-(2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1Cc1ccc(OCCn2c(C)nc3ccccc3c2=O)cc1
InChIInChI=1S/C21H20N4O3S/c1-14-23-18-5-3-2-4-17(18)20(27)24(14)10-11-28-16-8-6-15(7-9-16)12-25-19(26)13-29-21(25)22/h2-9,22H,10-13H2,1H3/b22-21-
InChIKeyRRZITFRKOCTDMG-DQRAZIAOSA-N
MW408.48 g/mol
LogP2.79
Rot. Bonds6

About 2-imino-3-[[4-[2-(2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidin-4-one

2-imino-3-[[4-[2-(2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidin-4-one (PubChem CID 139914947) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-imino-3-[[4-[2-(2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-imino-3-[[4-[2-(2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidin-4-one
PubChem CID139914947
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name2-imino-3-[[4-[2-(2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1Cc1ccc(OCCn2c(C)nc3ccccc3c2=O)cc1
InChIInChI=1S/C21H20N4O3S/c1-14-23-18-5-3-2-4-17(18)20(27)24(14)10-11-28-16-8-6-15(7-9-16)12-25-19(26)13-29-21(25)22/h2-9,22H,10-13H2,1H3/b22-21-
InChIKeyRRZITFRKOCTDMG-DQRAZIAOSA-N
XLogP2.79
TPSA88.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-imino-3-[[4-[2-(2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidin-4-one with MolForge

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Related Compounds

3-benzyl-2-imino-1,3-thiazolidin-4-one
CID 1374508
ethyl 3-[4-[2-(2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]-2-phenoxypropanoate
CID 54415396
3-(2-methyl-4-oxoquinazolin-3-yl)propyl 2-(4-methoxyphenyl)acetate
CID 30339575
2-methyl-2-[4-[3-(2-methyl-4-oxoquinazolin-3-yl)propoxy]phenyl]sulfanylpropanoic acid
CID 59723825
2-methyl-2-[4-[3-(2-methyl-4-oxoquinazolin-3-yl)propoxy]phenyl]sulfanylbutanoic acid
CID 59723890
ethyl 2-[(2-chlorophenoxy)carbonyl-[[4-[2-(2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]methyl]amino]acetate
CID 15942246
2-[2-(4-methylphenoxy)ethylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 7227057
2-methyl-3-[3-(methylamino)propyl]quinazolin-4-one
CID 30370658
3-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-methylquinazolin-4-one
CID 11581919
2-(4-chlorophenyl)-3-[3-(4-iodophenoxy)propyl]quinazolin-4-one
CID 3620665
1-[(4-methylphenyl)methyl]-3-(2-phenoxyethyl)benzimidazol-2-imine
CID 1112929
3-[2-(4-methoxyphenyl)ethyl]-2-(4-phenylphenyl)quinazolin-4-one
CID 17035993

Frequently Asked Questions

What is the IUPAC name of 2-imino-3-[[4-[2-(2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidin-4-one?
The IUPAC name of 2-imino-3-[[4-[2-(2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidin-4-one (CID 139914947) is 2-imino-3-[[4-[2-(2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-imino-3-[[4-[2-(2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-imino-3-[[4-[2-(2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidin-4-one is [H]/N=C1\SCC(=O)N1Cc1ccc(OCCn2c(C)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-imino-3-[[4-[2-(2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidin-4-one?
The InChIKey is RRZITFRKOCTDMG-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-14-23-18-5-3-2-4-17(18)20(27)24(14)10-11-28-16-8-6-15(7-9-16)12-25-19(26)13-29-21(25)22/h2-9,22H,10-13H2,1H3/b22-21-.
What are the key properties of 2-imino-3-[[4-[2-(2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidin-4-one?
2-imino-3-[[4-[2-(2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidin-4-one has a molecular weight of 408.48 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-3-[[4-[2-(2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 139914947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).