3-benzyl-4-[5-bromo-2-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole

C24H18BrCl2N4O3S2- — CID 91444997

IUPAC3-benzyl-4-[5-bromo-2-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
SMILESO=C(NCCc1ccc(Cl)cc1Cl)c1ccc(Br)cc1N(c1nsnc1Cc1ccccc1)S(=O)[O-]
InChIInChI=1S/C24H19BrCl2N4O3S2/c25-17-7-9-19(24(32)28-11-10-16-6-8-18(26)14-20(16)27)22(13-17)31(36(33)34)23-21(29-35-30-23)12-15-4-2-1-3-5-15/h1-9,13-14H,10-12H2,(H,28,32)(H,33,34)/p-1
InChIKeyLZYDDIFCCQRVAB-UHFFFAOYSA-M
MW625.38 g/mol
LogP6.10
Rot. Bonds9

About 3-benzyl-4-[5-bromo-2-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole

3-benzyl-4-[5-bromo-2-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole (PubChem CID 91444997) has the molecular formula C24H18BrCl2N4O3S2- and a molecular weight of 625.38 g/mol. Its IUPAC name is 3-benzyl-4-[5-bromo-2-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-benzyl-4-[5-bromo-2-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
PubChem CID91444997
Molecular FormulaC24H18BrCl2N4O3S2-
Molecular Weight625.38 g/mol
Exact Mass622.94
IUPAC Name3-benzyl-4-[5-bromo-2-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
SMILESO=C(NCCc1ccc(Cl)cc1Cl)c1ccc(Br)cc1N(c1nsnc1Cc1ccccc1)S(=O)[O-]
InChIInChI=1S/C24H19BrCl2N4O3S2/c25-17-7-9-19(24(32)28-11-10-16-6-8-18(26)14-20(16)27)22(13-17)31(36(33)34)23-21(29-35-30-23)12-15-4-2-1-3-5-15/h1-9,13-14H,10-12H2,(H,28,32)(H,33,34)/p-1
InChIKeyLZYDDIFCCQRVAB-UHFFFAOYSA-M
XLogP6.10
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.38
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-4-[5-chloro-2-[2-(4-chlorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 91431955
3-benzyl-4-[4-chloro-2-[2-(2-chloro-4-fluorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 91006017
3-benzyl-4-[5-chloro-2-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68831130
3-benzyl-4-[5-(bromomethyl)-2-(2-phenylethylcarbamoyl)-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 91364123
3-benzyl-4-[5-chloro-2-[(2,4-dichlorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
CID 68831703
3-benzyl-4-[4-chloro-2-[2-(2-chloro-4-fluorophenyl)ethylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
CID 91006018
3-benzyl-4-[4-chloro-2-[(2,4-difluorophenyl)methylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68830996
3-benzyl-4-[5-chloro-2-[(2-hydroxy-1-phenylethyl)carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68833391
3-benzyl-4-[2-[2-(4-chlorophenyl)propylcarbamoyl]-5-methyl-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68772428
3-benzyl-4-[2-[[1-(benzylamino)-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]-5-chloro-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68774334
3-benzyl-4-[5-chloro-2-[(2,4-difluorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
CID 68836765
3-benzyl-4-[5-chloro-2-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
CID 68829682

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[5-bromo-2-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole?
The IUPAC name of 3-benzyl-4-[5-bromo-2-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole (CID 91444997) is 3-benzyl-4-[5-bromo-2-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole.
What is the SMILES notation for 3-benzyl-4-[5-bromo-2-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole?
The canonical SMILES for 3-benzyl-4-[5-bromo-2-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole is O=C(NCCc1ccc(Cl)cc1Cl)c1ccc(Br)cc1N(c1nsnc1Cc1ccccc1)S(=O)[O-].
What is the InChIKey of 3-benzyl-4-[5-bromo-2-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole?
The InChIKey is LZYDDIFCCQRVAB-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H19BrCl2N4O3S2/c25-17-7-9-19(24(32)28-11-10-16-6-8-18(26)14-20(16)27)22(13-17)31(36(33)34)23-21(29-35-30-23)12-15-4-2-1-3-5-15/h1-9,13-14H,10-12H2,(H,28,32)(H,33,34)/p-1.
What are the key properties of 3-benzyl-4-[5-bromo-2-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole?
3-benzyl-4-[5-bromo-2-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole has a molecular weight of 625.38 g/mol, XLogP of 6.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[5-bromo-2-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole is sourced from PubChem (CID 91444997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).