3-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione

C16H13ClN2O4S — CID 55481018

IUPAC3-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione
SMILESCC1(c2cccs2)NC(=O)N(Cc2cc(Cl)c3c(c2)OCO3)C1=O
InChIInChI=1S/C16H13ClN2O4S/c1-16(12-3-2-4-24-12)14(20)19(15(21)18-16)7-9-5-10(17)13-11(6-9)22-8-23-13/h2-6H,7-8H2,1H3,(H,18,21)
InChIKeyRWALCLKIJKUBLW-UHFFFAOYSA-N
MW364.81 g/mol
LogP3.10
Rot. Bonds3

About 3-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione

3-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione (PubChem CID 55481018) has the molecular formula C16H13ClN2O4S and a molecular weight of 364.81 g/mol. Its IUPAC name is 3-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione
PubChem CID55481018
Molecular FormulaC16H13ClN2O4S
Molecular Weight364.81 g/mol
Exact Mass364.03
IUPAC Name3-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione
SMILESCC1(c2cccs2)NC(=O)N(Cc2cc(Cl)c3c(c2)OCO3)C1=O
InChIInChI=1S/C16H13ClN2O4S/c1-16(12-3-2-4-24-12)14(20)19(15(21)18-16)7-9-5-10(17)13-11(6-9)22-8-23-13/h2-6H,7-8H2,1H3,(H,18,21)
InChIKeyRWALCLKIJKUBLW-UHFFFAOYSA-N
XLogP3.10
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.81
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5R)-3-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-5-(3,4-difluorophenyl)-5-methylimidazolidine-2,4-dione
CID 27073247
(5S)-3-benzyl-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione
CID 51592541
3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 17471317
3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-(3,4-difluorophenyl)-5-methylimidazolidine-2,4-dione
CID 24520488
(5R)-3-(1,3-benzodioxol-5-ylmethyl)-5-(2-chlorophenyl)-5-methylimidazolidine-2,4-dione
CID 7180504
(5S)-3-ethyl-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione
CID 92591093
3-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione
CID 51288617
(5S)-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione
CID 41082147
3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione
CID 51288632
(5S)-5-(1,3-benzodioxol-5-yl)-3-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazolidine-2,4-dione
CID 7359238
(5R)-5-methyl-3-(2-methylpropyl)-5-thiophen-2-ylimidazolidine-2,4-dione
CID 92579088
5-(1,3-benzodioxol-5-yl)-3-[(4-chlorophenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 17400223

Frequently Asked Questions

What is the IUPAC name of 3-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione?
The IUPAC name of 3-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione (CID 55481018) is 3-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione?
The canonical SMILES for 3-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione is CC1(c2cccs2)NC(=O)N(Cc2cc(Cl)c3c(c2)OCO3)C1=O.
What is the InChIKey of 3-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione?
The InChIKey is RWALCLKIJKUBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O4S/c1-16(12-3-2-4-24-12)14(20)19(15(21)18-16)7-9-5-10(17)13-11(6-9)22-8-23-13/h2-6H,7-8H2,1H3,(H,18,21).
What are the key properties of 3-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione?
3-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione has a molecular weight of 364.81 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione is sourced from PubChem (CID 55481018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).