N-[(5R)-3-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide

C20H18F2N4O3S — CID 1206400

IUPACN-[(5R)-3-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
SMILESCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2F)N(NC(=O)c2cccc(F)c2)C1=S
InChIInChI=1S/C20H18F2N4O3S/c1-2-25-19(29)16(11-17(27)23-15-9-4-3-8-14(15)22)26(20(25)30)24-18(28)12-6-5-7-13(21)10-12/h3-10,16H,2,11H2,1H3,(H,23,27)(H,24,28)/t16-/m1/s1
InChIKeyNKNKLCGGGGEKKG-MRXNPFEDSA-N
MW432.45 g/mol
LogP2.46
Rot. Bonds6

About N-[(5R)-3-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide

N-[(5R)-3-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide (PubChem CID 1206400) has the molecular formula C20H18F2N4O3S and a molecular weight of 432.45 g/mol. Its IUPAC name is N-[(5R)-3-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(5R)-3-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
PubChem CID1206400
Molecular FormulaC20H18F2N4O3S
Molecular Weight432.45 g/mol
Exact Mass432.11
IUPAC NameN-[(5R)-3-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
SMILESCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2F)N(NC(=O)c2cccc(F)c2)C1=S
InChIInChI=1S/C20H18F2N4O3S/c1-2-25-19(29)16(11-17(27)23-15-9-4-3-8-14(15)22)26(20(25)30)24-18(28)12-6-5-7-13(21)10-12/h3-10,16H,2,11H2,1H3,(H,23,27)(H,24,28)/t16-/m1/s1
InChIKeyNKNKLCGGGGEKKG-MRXNPFEDSA-N
XLogP2.46
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 52.46
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

4-bromo-N-[(5S)-3-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 1206399
N-[3-benzyl-5-[2-(2-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
CID 5171151
N-[5-(2-anilino-2-oxoethyl)-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 2892403
N-[5-(2-anilino-2-oxoethyl)-3-benzyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
CID 4689465
N-[(5R)-5-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
CID 1265147
4-chloro-N-[(5S)-5-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 1263183
N-[3-ethyl-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-fluorobenzamide
CID 19584922
N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
CID 4577263
ethyl 4-[[2-[1-benzyl-3-[(3-fluorobenzoyl)amino]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 5112143
N-[3-benzyl-5-[2-(3-bromoanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
CID 4689163
3-fluoro-N-[5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 4099310
N-[5-[2-(3-chloroanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
CID 4083143

Frequently Asked Questions

What is the IUPAC name of N-[(5R)-3-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide?
The IUPAC name of N-[(5R)-3-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide (CID 1206400) is N-[(5R)-3-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[(5R)-3-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide?
The canonical SMILES for N-[(5R)-3-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide is CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2F)N(NC(=O)c2cccc(F)c2)C1=S.
What is the InChIKey of N-[(5R)-3-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide?
The InChIKey is NKNKLCGGGGEKKG-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H18F2N4O3S/c1-2-25-19(29)16(11-17(27)23-15-9-4-3-8-14(15)22)26(20(25)30)24-18(28)12-6-5-7-13(21)10-12/h3-10,16H,2,11H2,1H3,(H,23,27)(H,24,28)/t16-/m1/s1.
What are the key properties of N-[(5R)-3-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide?
N-[(5R)-3-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide has a molecular weight of 432.45 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R)-3-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide is sourced from PubChem (CID 1206400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).