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

C19H16BrClN4O3S — CID 1046458

IUPAC4-bromo-N-[(5R)-5-[2-(3-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
SMILESCN1C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2)N(NC(=O)c2ccc(Br)cc2)C1=S
InChIInChI=1S/C19H16BrClN4O3S/c1-24-18(28)15(10-16(26)22-14-4-2-3-13(21)9-14)25(19(24)29)23-17(27)11-5-7-12(20)8-6-11/h2-9,15H,10H2,1H3,(H,22,26)(H,23,27)/t15-/m1/s1
InChIKeyPKVVPJLAZYETNF-OAHLLOKOSA-N
MW495.79 g/mol
LogP3.20
Rot. Bonds5

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

4-bromo-N-[(5R)-5-[2-(3-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide (PubChem CID 1046458) has the molecular formula C19H16BrClN4O3S and a molecular weight of 495.79 g/mol. Its IUPAC name is 4-bromo-N-[(5R)-5-[2-(3-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(5R)-5-[2-(3-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
PubChem CID1046458
Molecular FormulaC19H16BrClN4O3S
Molecular Weight495.79 g/mol
Exact Mass493.98
IUPAC Name4-bromo-N-[(5R)-5-[2-(3-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
SMILESCN1C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2)N(NC(=O)c2ccc(Br)cc2)C1=S
InChIInChI=1S/C19H16BrClN4O3S/c1-24-18(28)15(10-16(26)22-14-4-2-3-13(21)9-14)25(19(24)29)23-17(27)11-5-7-12(20)8-6-11/h2-9,15H,10H2,1H3,(H,22,26)(H,23,27)/t15-/m1/s1
InChIKeyPKVVPJLAZYETNF-OAHLLOKOSA-N
XLogP3.20
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.79
LogP ≤ 53.20
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

methyl 4-[[2-[3-[(4-chlorobenzoyl)amino]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 3263367
4-chloro-N-[(5S)-3-methyl-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 1345897
N-[5-[2-(3-ethoxyanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 4195389
N-[3-benzyl-5-[2-(3-chloroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-fluorobenzamide
CID 19584802
4-chloro-N-[(5S)-5-[2-(ethylamino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 1263299
4-bromo-N-[3-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 3343477
4-bromo-N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 3263791
N-[3-methyl-5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]furan-2-carboxamide
CID 3494179
N-[3-benzyl-5-[2-(4-chloroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-bromobenzamide
CID 5017596
N-[5-[2-(3-chloroanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
CID 4083143
N-[5-[2-(3-bromoanilino)-2-oxoethyl]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
CID 3555064
N-[3-benzyl-5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-fluorobenzamide
CID 19585948

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(5R)-5-[2-(3-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide?
The IUPAC name of 4-bromo-N-[(5R)-5-[2-(3-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide (CID 1046458) is 4-bromo-N-[(5R)-5-[2-(3-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[(5R)-5-[2-(3-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide?
The canonical SMILES for 4-bromo-N-[(5R)-5-[2-(3-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide is CN1C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2)N(NC(=O)c2ccc(Br)cc2)C1=S.
What is the InChIKey of 4-bromo-N-[(5R)-5-[2-(3-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide?
The InChIKey is PKVVPJLAZYETNF-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H16BrClN4O3S/c1-24-18(28)15(10-16(26)22-14-4-2-3-13(21)9-14)25(19(24)29)23-17(27)11-5-7-12(20)8-6-11/h2-9,15H,10H2,1H3,(H,22,26)(H,23,27)/t15-/m1/s1.
What are the key properties of 4-bromo-N-[(5R)-5-[2-(3-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide?
4-bromo-N-[(5R)-5-[2-(3-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide has a molecular weight of 495.79 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(5R)-5-[2-(3-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide is sourced from PubChem (CID 1046458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).