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

C20H18BrFN4O3S — CID 1206399

IUPAC4-bromo-N-[(5S)-3-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
SMILESCCN1C(=O)[C@H](CC(=O)Nc2ccccc2F)N(NC(=O)c2ccc(Br)cc2)C1=S
InChIInChI=1S/C20H18BrFN4O3S/c1-2-25-19(29)16(11-17(27)23-15-6-4-3-5-14(15)22)26(20(25)30)24-18(28)12-7-9-13(21)10-8-12/h3-10,16H,2,11H2,1H3,(H,23,27)(H,24,28)/t16-/m0/s1
InChIKeyCTLVSUMRHIWIIS-INIZCTEOSA-N
MW493.36 g/mol
LogP3.08
Rot. Bonds6

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

4-bromo-N-[(5S)-3-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide (PubChem CID 1206399) has the molecular formula C20H18BrFN4O3S and a molecular weight of 493.36 g/mol. Its IUPAC name is 4-bromo-N-[(5S)-3-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(5S)-3-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
PubChem CID1206399
Molecular FormulaC20H18BrFN4O3S
Molecular Weight493.36 g/mol
Exact Mass492.03
IUPAC Name4-bromo-N-[(5S)-3-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
SMILESCCN1C(=O)[C@H](CC(=O)Nc2ccccc2F)N(NC(=O)c2ccc(Br)cc2)C1=S
InChIInChI=1S/C20H18BrFN4O3S/c1-2-25-19(29)16(11-17(27)23-15-6-4-3-5-14(15)22)26(20(25)30)24-18(28)12-7-9-13(21)10-8-12/h3-10,16H,2,11H2,1H3,(H,23,27)(H,24,28)/t16-/m0/s1
InChIKeyCTLVSUMRHIWIIS-INIZCTEOSA-N
XLogP3.08
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.36
LogP ≤ 53.08
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

N-[(5R)-3-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
CID 1206400
4-chloro-N-[(5S)-5-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 1263183
4-bromo-N-[(5R)-3-ethyl-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 26802105
N-[5-(2-anilino-2-oxoethyl)-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 2892403
4-bromo-N-[3-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 3343477
N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 3288284
N-[3-benzyl-5-[2-(4-chloroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-bromobenzamide
CID 5017596
ethyl 4-[[2-[1-benzyl-3-[(4-bromobenzoyl)amino]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4249283
5-bromo-N-[(5R)-5-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-carboxamide
CID 1046464
4-chloro-N-[5-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 4224283
4-bromo-N-[3-(4-chlorophenyl)-5-[2-(ethylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 5235238
N-[3-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3,5-dimethoxybenzamide
CID 19585940

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(5S)-3-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide?
The IUPAC name of 4-bromo-N-[(5S)-3-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide (CID 1206399) is 4-bromo-N-[(5S)-3-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[(5S)-3-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide?
The canonical SMILES for 4-bromo-N-[(5S)-3-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide is CCN1C(=O)[C@H](CC(=O)Nc2ccccc2F)N(NC(=O)c2ccc(Br)cc2)C1=S.
What is the InChIKey of 4-bromo-N-[(5S)-3-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide?
The InChIKey is CTLVSUMRHIWIIS-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18BrFN4O3S/c1-2-25-19(29)16(11-17(27)23-15-6-4-3-5-14(15)22)26(20(25)30)24-18(28)12-7-9-13(21)10-8-12/h3-10,16H,2,11H2,1H3,(H,23,27)(H,24,28)/t16-/m0/s1.
What are the key properties of 4-bromo-N-[(5S)-3-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide?
4-bromo-N-[(5S)-3-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide has a molecular weight of 493.36 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(5S)-3-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide is sourced from PubChem (CID 1206399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).