N-[5-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-fluorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide

C24H18ClFN4O3S — CID 3384304

IUPACN-[5-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-fluorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
SMILESO=C(CC1C(=O)N(c2ccc(F)cc2)C(=S)N1NC(=O)c1ccccc1)Nc1ccccc1Cl
InChIInChI=1S/C24H18ClFN4O3S/c25-18-8-4-5-9-19(18)27-21(31)14-20-23(33)29(17-12-10-16(26)11-13-17)24(34)30(20)28-22(32)15-6-2-1-3-7-15/h1-13,20H,14H2,(H,27,31)(H,28,32)
InChIKeyDPEXVKUFRAPHMH-UHFFFAOYSA-N
MW496.95 g/mol
LogP4.16
Rot. Bonds6

About N-[5-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-fluorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide

N-[5-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-fluorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide (PubChem CID 3384304) has the molecular formula C24H18ClFN4O3S and a molecular weight of 496.95 g/mol. Its IUPAC name is N-[5-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-fluorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide.

Molecular Properties

Compound NameN-[5-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-fluorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
PubChem CID3384304
Molecular FormulaC24H18ClFN4O3S
Molecular Weight496.95 g/mol
Exact Mass496.08
IUPAC NameN-[5-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-fluorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
SMILESO=C(CC1C(=O)N(c2ccc(F)cc2)C(=S)N1NC(=O)c1ccccc1)Nc1ccccc1Cl
InChIInChI=1S/C24H18ClFN4O3S/c25-18-8-4-5-9-19(18)27-21(31)14-20-23(33)29(17-12-10-16(26)11-13-17)24(34)30(20)28-22(32)15-6-2-1-3-7-15/h1-13,20H,14H2,(H,27,31)(H,28,32)
InChIKeyDPEXVKUFRAPHMH-UHFFFAOYSA-N
XLogP4.16
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.95
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-N-(5-(2-((4-fluorophenyl)amino)-2-oxoethyl)-3-methyl-4-oxo-2-thioxoimidazolidin-1-yl)benzamide
CID 3712342
N-(5-{2-[(2-chlorophenyl)amino]-2-oxoethyl}-3-ethyl-4-oxo-2-thioxo-1-imidazolidinyl)-3-fluorobenzamide
CID 2892200
N-[3-benzyl-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 2892368
N-{3-(4-chlorophenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-thioxoimidazolidin-1-yl}-3-fluorobenzamide
CID 5223151
N-[5-(2-amino-2-oxoethyl)-4-oxo-3-phenyl-2-thioxoimidazolidin-1-yl]benzamide
CID 3589854
4-chloro-N-{3-(4-fluorophenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-thioxoimidazolidin-1-yl}benzamide
CID 2892235
N-[5-(2-amino-2-oxoethyl)-3-(4-chlorophenyl)-4-oxo-2-thioxoimidazolidin-1-yl]-3-fluorobenzamide
CID 4275846
N-{3-Benzyl-5-[(2,4-dimethyl-phenylcarbamoyl)-methyl]-4-oxo-2-thioxo-imidazolidin-1-yl}-3-fluoro-benzamide
CID 4601442
8-(2-Chloro-4-fluorobenzoyl)-2-(2-chlorophenyl)-1,2,4,8-tetraazaspiro[4.5]decan-3-one
CID 91890993
2-(2-Chlorophenyl)-8-(4-fluorobenzoyl)-1,2,4,8-tetraazaspiro[4.5]decan-3-one
CID 91891005
2-(2-Chlorophenyl)-8-(3-fluorobenzoyl)-1,2,4,8-tetraazaspiro[4.5]decan-3-one
CID 91891007
2-{3-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)-5-oxo-2-thioxoimidazolidin-4-yl}-N-phenylacetamide
CID 2936216

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-fluorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide?
The IUPAC name of N-[5-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-fluorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide (CID 3384304) is N-[5-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-fluorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide.
What is the SMILES notation for N-[5-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-fluorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide?
The canonical SMILES for N-[5-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-fluorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide is O=C(CC1C(=O)N(c2ccc(F)cc2)C(=S)N1NC(=O)c1ccccc1)Nc1ccccc1Cl.
What is the InChIKey of N-[5-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-fluorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide?
The InChIKey is DPEXVKUFRAPHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN4O3S/c25-18-8-4-5-9-19(18)27-21(31)14-20-23(33)29(17-12-10-16(26)11-13-17)24(34)30(20)28-22(32)15-6-2-1-3-7-15/h1-13,20H,14H2,(H,27,31)(H,28,32).
What are the key properties of N-[5-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-fluorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide?
N-[5-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-fluorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide has a molecular weight of 496.95 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-fluorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide is sourced from PubChem (CID 3384304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).