4-chloro-N-[3-methyl-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide

C21H21ClN4O3S — CID 3784822

IUPAC4-chloro-N-[3-methyl-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide
SMILESCN1C(=O)C(CC(=O)NCCc2ccccc2)N(NC(=O)c2ccc(Cl)cc2)C1=S
InChIInChI=1S/C21H21ClN4O3S/c1-25-20(29)17(13-18(27)23-12-11-14-5-3-2-4-6-14)26(21(25)30)24-19(28)15-7-9-16(22)10-8-15/h2-10,17H,11-13H2,1H3,(H,23,27)(H,24,28)
InChIKeyPICIUYXLYXMEFL-UHFFFAOYSA-N
MW444.94 g/mol
LogP2.16
Rot. Bonds7

About 4-chloro-N-[3-methyl-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide

4-chloro-N-[3-methyl-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide (PubChem CID 3784822) has the molecular formula C21H21ClN4O3S and a molecular weight of 444.94 g/mol. Its IUPAC name is 4-chloro-N-[3-methyl-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-methyl-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide
PubChem CID3784822
Molecular FormulaC21H21ClN4O3S
Molecular Weight444.94 g/mol
Exact Mass444.10
IUPAC Name4-chloro-N-[3-methyl-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide
SMILESCN1C(=O)C(CC(=O)NCCc2ccccc2)N(NC(=O)c2ccc(Cl)cc2)C1=S
InChIInChI=1S/C21H21ClN4O3S/c1-25-20(29)17(13-18(27)23-12-11-14-5-3-2-4-6-14)26(21(25)30)24-19(28)15-7-9-16(22)10-8-15/h2-10,17H,11-13H2,1H3,(H,23,27)(H,24,28)
InChIKeyPICIUYXLYXMEFL-UHFFFAOYSA-N
XLogP2.16
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-methyl-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide?
The IUPAC name of 4-chloro-N-[3-methyl-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide (CID 3784822) is 4-chloro-N-[3-methyl-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[3-methyl-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide?
The canonical SMILES for 4-chloro-N-[3-methyl-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide is CN1C(=O)C(CC(=O)NCCc2ccccc2)N(NC(=O)c2ccc(Cl)cc2)C1=S.
What is the InChIKey of 4-chloro-N-[3-methyl-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide?
The InChIKey is PICIUYXLYXMEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3S/c1-25-20(29)17(13-18(27)23-12-11-14-5-3-2-4-6-14)26(21(25)30)24-19(28)15-7-9-16(22)10-8-15/h2-10,17H,11-13H2,1H3,(H,23,27)(H,24,28).
What are the key properties of 4-chloro-N-[3-methyl-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide?
4-chloro-N-[3-methyl-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide has a molecular weight of 444.94 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-methyl-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide is sourced from PubChem (CID 3784822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).