4-chloro-N-[(5S)-5-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide

C19H16ClFN4O3S — CID 1263183

IUPAC4-chloro-N-[(5S)-5-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
SMILESCN1C(=O)[C@H](CC(=O)Nc2ccccc2F)N(NC(=O)c2ccc(Cl)cc2)C1=S
InChIInChI=1S/C19H16ClFN4O3S/c1-24-18(28)15(10-16(26)22-14-5-3-2-4-13(14)21)25(19(24)29)23-17(27)11-6-8-12(20)9-7-11/h2-9,15H,10H2,1H3,(H,22,26)(H,23,27)/t15-/m0/s1
InChIKeyJPJALPBFVUTKIX-HNNXBMFYSA-N
MW434.88 g/mol
LogP2.58
Rot. Bonds5

About 4-chloro-N-[(5S)-5-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide

4-chloro-N-[(5S)-5-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide (PubChem CID 1263183) has the molecular formula C19H16ClFN4O3S and a molecular weight of 434.88 g/mol. Its IUPAC name is 4-chloro-N-[(5S)-5-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(5S)-5-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
PubChem CID1263183
Molecular FormulaC19H16ClFN4O3S
Molecular Weight434.88 g/mol
Exact Mass434.06
IUPAC Name4-chloro-N-[(5S)-5-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
SMILESCN1C(=O)[C@H](CC(=O)Nc2ccccc2F)N(NC(=O)c2ccc(Cl)cc2)C1=S
InChIInChI=1S/C19H16ClFN4O3S/c1-24-18(28)15(10-16(26)22-14-5-3-2-4-13(14)21)25(19(24)29)23-17(27)11-6-8-12(20)9-7-11/h2-9,15H,10H2,1H3,(H,22,26)(H,23,27)/t15-/m0/s1
InChIKeyJPJALPBFVUTKIX-HNNXBMFYSA-N
XLogP2.58
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 52.58
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-chloro-N-[(5S)-5-[2-(ethylamino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 1263299
4-bromo-N-[(5S)-3-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 1206399
methyl 4-[[2-[3-[(4-chlorobenzoyl)amino]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 3263367
4-chloro-N-[5-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 4224283
4-bromo-N-[(5R)-5-[2-(3-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 1046458
N-[(5R)-3-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
CID 1206400
2,4-dichloro-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 19585042
N-[5-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-fluorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 3384304
N-[3-benzyl-5-[2-(4-chloroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-bromobenzamide
CID 5017596
N-[5-[2-(3-ethoxyanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 4195389
4-bromo-N-[3-(4-chlorophenyl)-5-[2-(ethylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 5235238
4-chloro-N-[4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-3-phenyl-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 4116473

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(5S)-5-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide?
The IUPAC name of 4-chloro-N-[(5S)-5-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide (CID 1263183) is 4-chloro-N-[(5S)-5-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(5S)-5-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(5S)-5-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide is CN1C(=O)[C@H](CC(=O)Nc2ccccc2F)N(NC(=O)c2ccc(Cl)cc2)C1=S.
What is the InChIKey of 4-chloro-N-[(5S)-5-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide?
The InChIKey is JPJALPBFVUTKIX-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H16ClFN4O3S/c1-24-18(28)15(10-16(26)22-14-5-3-2-4-13(14)21)25(19(24)29)23-17(27)11-6-8-12(20)9-7-11/h2-9,15H,10H2,1H3,(H,22,26)(H,23,27)/t15-/m0/s1.
What are the key properties of 4-chloro-N-[(5S)-5-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide?
4-chloro-N-[(5S)-5-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide has a molecular weight of 434.88 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(5S)-5-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide is sourced from PubChem (CID 1263183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).