1-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea

C19H19N3O5S — CID 56566227

IUPAC1-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)Nc2ccc(CN3C(=O)CSC3=O)cc2)cc1O
InChIInChI=1S/C19H19N3O5S/c1-27-16-7-4-13(8-15(16)23)9-20-18(25)21-14-5-2-12(3-6-14)10-22-17(24)11-28-19(22)26/h2-8,23H,9-11H2,1H3,(H2,20,21,25)
InChIKeyXEKYJJVCYAZLGB-UHFFFAOYSA-N
MW401.44 g/mol
LogP2.92
Rot. Bonds6

About 1-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea

1-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea (PubChem CID 56566227) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is 1-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea
PubChem CID56566227
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name1-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)Nc2ccc(CN3C(=O)CSC3=O)cc2)cc1O
InChIInChI=1S/C19H19N3O5S/c1-27-16-7-4-13(8-15(16)23)9-20-18(25)21-14-5-2-12(3-6-14)10-22-17(24)11-28-19(22)26/h2-8,23H,9-11H2,1H3,(H2,20,21,25)
InChIKeyXEKYJJVCYAZLGB-UHFFFAOYSA-N
XLogP2.92
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]urea
CID 56566681
1-[1-(3,4-dichlorophenyl)ethyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]urea
CID 56566577
1-[(4-chlorophenyl)methyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-methylurea
CID 56566385
1-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]urea
CID 56566514
N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-2-phenoxyacetamide
CID 23125162
1-[1-(3,4-difluorophenyl)ethyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-methylurea
CID 56566421
2-[4-[(3,4-dimethoxyphenyl)methylcarbamoylamino]phenyl]-N-methylacetamide
CID 38216970
1-(4-tert-butylphenyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea
CID 108884898
1-[1-(2,6-difluorophenyl)propan-2-yl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]urea
CID 56566267
1-(4-butylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38202852
7-amino-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]heptanamide
CID 119762276
3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(4-ethylphenyl)benzamide
CID 31401224

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea?
The IUPAC name of 1-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea (CID 56566227) is 1-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea is COc1ccc(CNC(=O)Nc2ccc(CN3C(=O)CSC3=O)cc2)cc1O.
What is the InChIKey of 1-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea?
The InChIKey is XEKYJJVCYAZLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-27-16-7-4-13(8-15(16)23)9-20-18(25)21-14-5-2-12(3-6-14)10-22-17(24)11-28-19(22)26/h2-8,23H,9-11H2,1H3,(H2,20,21,25).
What are the key properties of 1-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea?
1-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea has a molecular weight of 401.44 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea is sourced from PubChem (CID 56566227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).