1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-ethylurea

C21H21N3O5S — CID 56566361

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-ethylurea
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)Nc1ccc(CN2C(=O)CSC2=O)cc1
InChIInChI=1S/C21H21N3O5S/c1-2-23(10-15-5-8-17-18(9-15)29-13-28-17)20(26)22-16-6-3-14(4-7-16)11-24-19(25)12-30-21(24)27/h3-9H,2,10-13H2,1H3,(H,22,26)
InChIKeyCCSHRGXMBWKQOU-UHFFFAOYSA-N
MW427.48 g/mol
LogP3.66
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-ethylurea

1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-ethylurea (PubChem CID 56566361) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-ethylurea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-ethylurea
PubChem CID56566361
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-ethylurea
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)Nc1ccc(CN2C(=O)CSC2=O)cc1
InChIInChI=1S/C21H21N3O5S/c1-2-23(10-15-5-8-17-18(9-15)29-13-28-17)20(26)22-16-6-3-14(4-7-16)11-24-19(25)12-30-21(24)27/h3-9H,2,10-13H2,1H3,(H,22,26)
InChIKeyCCSHRGXMBWKQOU-UHFFFAOYSA-N
XLogP3.66
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[4-(trifluoromethyl)phenyl]urea
CID 47032200
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-4-methylphenyl)-1-ethylurea
CID 78874741
1-[(4-chlorophenyl)methyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-methylurea
CID 56566385
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(3-methoxyphenyl)urea
CID 51328316
1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(1,3-dithian-2-yl)phenyl]-1-ethylurea
CID 55698763
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-fluorophenyl)urea
CID 24612399
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-chlorophenyl)ethyl]-1-ethylurea
CID 86925059
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide
CID 51190126
1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(4-methoxyphenyl)urea
CID 1061580
1-[1-(3,4-difluorophenyl)ethyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-methylurea
CID 56566421
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethylpropanamide
CID 54874683

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-ethylurea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-ethylurea (CID 56566361) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-ethylurea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-ethylurea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-ethylurea is CCN(Cc1ccc2c(c1)OCO2)C(=O)Nc1ccc(CN2C(=O)CSC2=O)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-ethylurea?
The InChIKey is CCSHRGXMBWKQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-2-23(10-15-5-8-17-18(9-15)29-13-28-17)20(26)22-16-6-3-14(4-7-16)11-24-19(25)12-30-21(24)27/h3-9H,2,10-13H2,1H3,(H,22,26).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-ethylurea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-ethylurea has a molecular weight of 427.48 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-ethylurea is sourced from PubChem (CID 56566361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).