1-[(4-chlorophenoxy)methyl]-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea

C13H14ClN3O4S — CID 108885364

IUPAC1-[(4-chlorophenoxy)methyl]-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea
SMILESO=C(NCCN1C(=O)CSC1=O)NCOc1ccc(Cl)cc1
InChIInChI=1S/C13H14ClN3O4S/c14-9-1-3-10(4-2-9)21-8-16-12(19)15-5-6-17-11(18)7-22-13(17)20/h1-4H,5-8H2,(H2,15,16,19)
InChIKeyHKZVCGGKCSUFRM-UHFFFAOYSA-N
MW343.79 g/mol
LogP1.67
Rot. Bonds6

About 1-[(4-chlorophenoxy)methyl]-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea

1-[(4-chlorophenoxy)methyl]-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea (PubChem CID 108885364) has the molecular formula C13H14ClN3O4S and a molecular weight of 343.79 g/mol. Its IUPAC name is 1-[(4-chlorophenoxy)methyl]-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(4-chlorophenoxy)methyl]-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea
PubChem CID108885364
Molecular FormulaC13H14ClN3O4S
Molecular Weight343.79 g/mol
Exact Mass343.04
IUPAC Name1-[(4-chlorophenoxy)methyl]-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea
SMILESO=C(NCCN1C(=O)CSC1=O)NCOc1ccc(Cl)cc1
InChIInChI=1S/C13H14ClN3O4S/c14-9-1-3-10(4-2-9)21-8-16-12(19)15-5-6-17-11(18)7-22-13(17)20/h1-4H,5-8H2,(H2,15,16,19)
InChIKeyHKZVCGGKCSUFRM-UHFFFAOYSA-N
XLogP1.67
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.79
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-2-(4-chlorophenyl)ethenyl]-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea
CID 108908585
1-[3-(2,6-dimethylphenoxy)propyl]-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea
CID 108881837
1-[(4-chlorophenoxy)methyl]-3-[2-(4-chlorophenyl)ethyl]urea
CID 108885405
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate
CID 7878680
2-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
CID 63679671
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620305
2-[4-(1-adamantyl)phenoxy]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
CID 4798626
N-cyclobutyl-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylcarbamoylamino]propanamide
CID 167261004
2-(3,4-dichlorophenyl)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
CID 52717864
5-chloro-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]furan-2-carboxamide
CID 103622962
N'-(4-chloro-2-methylphenyl)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]oxamide
CID 108524156
1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-(2-methylphenyl)urea
CID 108894217

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenoxy)methyl]-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea?
The IUPAC name of 1-[(4-chlorophenoxy)methyl]-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea (CID 108885364) is 1-[(4-chlorophenoxy)methyl]-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea.
What is the SMILES notation for 1-[(4-chlorophenoxy)methyl]-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea?
The canonical SMILES for 1-[(4-chlorophenoxy)methyl]-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea is O=C(NCCN1C(=O)CSC1=O)NCOc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenoxy)methyl]-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea?
The InChIKey is HKZVCGGKCSUFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O4S/c14-9-1-3-10(4-2-9)21-8-16-12(19)15-5-6-17-11(18)7-22-13(17)20/h1-4H,5-8H2,(H2,15,16,19).
What are the key properties of 1-[(4-chlorophenoxy)methyl]-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea?
1-[(4-chlorophenoxy)methyl]-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea has a molecular weight of 343.79 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenoxy)methyl]-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea is sourced from PubChem (CID 108885364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).