3-benzyl-4-[5-bromo-2-(1-phenylethylcarbamoyl)-N-sulfinoanilino]-1,2,5-thiadiazole

C24H21BrN4O3S2 — CID 68832522

IUPAC3-benzyl-4-[5-bromo-2-(1-phenylethylcarbamoyl)-N-sulfinoanilino]-1,2,5-thiadiazole
SMILESCC(NC(=O)c1ccc(Br)cc1N(c1nsnc1Cc1ccccc1)S(=O)O)c1ccccc1
InChIInChI=1S/C24H21BrN4O3S2/c1-16(18-10-6-3-7-11-18)26-24(30)20-13-12-19(25)15-22(20)29(34(31)32)23-21(27-33-28-23)14-17-8-4-2-5-9-17/h2-13,15-16H,14H2,1H3,(H,26,30)(H,31,32)
InChIKeyJMHWZUQHRBZSCR-UHFFFAOYSA-N
MW557.50 g/mol
LogP5.66
Rot. Bonds8

About 3-benzyl-4-[5-bromo-2-(1-phenylethylcarbamoyl)-N-sulfinoanilino]-1,2,5-thiadiazole

3-benzyl-4-[5-bromo-2-(1-phenylethylcarbamoyl)-N-sulfinoanilino]-1,2,5-thiadiazole (PubChem CID 68832522) has the molecular formula C24H21BrN4O3S2 and a molecular weight of 557.50 g/mol. Its IUPAC name is 3-benzyl-4-[5-bromo-2-(1-phenylethylcarbamoyl)-N-sulfinoanilino]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-benzyl-4-[5-bromo-2-(1-phenylethylcarbamoyl)-N-sulfinoanilino]-1,2,5-thiadiazole
PubChem CID68832522
Molecular FormulaC24H21BrN4O3S2
Molecular Weight557.50 g/mol
Exact Mass556.02
IUPAC Name3-benzyl-4-[5-bromo-2-(1-phenylethylcarbamoyl)-N-sulfinoanilino]-1,2,5-thiadiazole
SMILESCC(NC(=O)c1ccc(Br)cc1N(c1nsnc1Cc1ccccc1)S(=O)O)c1ccccc1
InChIInChI=1S/C24H21BrN4O3S2/c1-16(18-10-6-3-7-11-18)26-24(30)20-13-12-19(25)15-22(20)29(34(31)32)23-21(27-33-28-23)14-17-8-4-2-5-9-17/h2-13,15-16H,14H2,1H3,(H,26,30)(H,31,32)
InChIKeyJMHWZUQHRBZSCR-UHFFFAOYSA-N
XLogP5.66
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.50
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-4-[2-[1-(4-fluorophenyl)ethylcarbamoyl]-5-(iodomethyl)-N-sulfinoanilino]-1,2,5-thiadiazole
CID 91339098
3-benzyl-4-[5-chloro-2-[(2,4-difluorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
CID 68836765
3-benzyl-4-[2-[2-(4-chlorophenyl)propylcarbamoyl]-5-methyl-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68772428
2,5-dibromo-N-[(1S)-1-phenylethyl]benzamide
CID 1019458
5-[5-(iodomethyl)-2-(1-phenylethylcarbamoyl)-N-sulfinoanilino]quinoxaline
CID 91242736
3-benzyl-4-[5-chloro-2-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68831130
2-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]benzoic acid
CID 81356390
5-bromo-2-ethoxy-N-[(1R)-1-phenylethyl]benzamide
CID 975653
2-bromo-4-fluoro-N-(1-phenylethyl)benzamide
CID 24708890
2-amino-4-bromo-N-[(1S)-1-(3-bromophenyl)ethyl]benzamide
CID 81376479
2-amino-N-[1-(3-bromophenyl)ethyl]benzamide
CID 61021681
N-[(1S)-1-(3-bromophenyl)ethyl]-2-[(R)-ethylsulfinyl]benzamide
CID 97311230

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[5-bromo-2-(1-phenylethylcarbamoyl)-N-sulfinoanilino]-1,2,5-thiadiazole?
The IUPAC name of 3-benzyl-4-[5-bromo-2-(1-phenylethylcarbamoyl)-N-sulfinoanilino]-1,2,5-thiadiazole (CID 68832522) is 3-benzyl-4-[5-bromo-2-(1-phenylethylcarbamoyl)-N-sulfinoanilino]-1,2,5-thiadiazole.
What is the SMILES notation for 3-benzyl-4-[5-bromo-2-(1-phenylethylcarbamoyl)-N-sulfinoanilino]-1,2,5-thiadiazole?
The canonical SMILES for 3-benzyl-4-[5-bromo-2-(1-phenylethylcarbamoyl)-N-sulfinoanilino]-1,2,5-thiadiazole is CC(NC(=O)c1ccc(Br)cc1N(c1nsnc1Cc1ccccc1)S(=O)O)c1ccccc1.
What is the InChIKey of 3-benzyl-4-[5-bromo-2-(1-phenylethylcarbamoyl)-N-sulfinoanilino]-1,2,5-thiadiazole?
The InChIKey is JMHWZUQHRBZSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN4O3S2/c1-16(18-10-6-3-7-11-18)26-24(30)20-13-12-19(25)15-22(20)29(34(31)32)23-21(27-33-28-23)14-17-8-4-2-5-9-17/h2-13,15-16H,14H2,1H3,(H,26,30)(H,31,32).
What are the key properties of 3-benzyl-4-[5-bromo-2-(1-phenylethylcarbamoyl)-N-sulfinoanilino]-1,2,5-thiadiazole?
3-benzyl-4-[5-bromo-2-(1-phenylethylcarbamoyl)-N-sulfinoanilino]-1,2,5-thiadiazole has a molecular weight of 557.50 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[5-bromo-2-(1-phenylethylcarbamoyl)-N-sulfinoanilino]-1,2,5-thiadiazole is sourced from PubChem (CID 68832522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).