3-benzyl-4-[5-chloro-2-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole

C23H16Cl2FN4O3S2- — CID 68831130

IUPAC3-benzyl-4-[5-chloro-2-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
SMILESO=C(NCc1ccc(Cl)cc1F)c1ccc(Cl)cc1N(c1nsnc1Cc1ccccc1)S(=O)[O-]
InChIInChI=1S/C23H17Cl2FN4O3S2/c24-16-7-6-15(19(26)11-16)13-27-23(31)18-9-8-17(25)12-21(18)30(35(32)33)22-20(28-34-29-22)10-14-4-2-1-3-5-14/h1-9,11-12H,10,13H2,(H,27,31)(H,32,33)/p-1
InChIKeyCUTFDDDDAKYNGN-UHFFFAOYSA-M
MW550.44 g/mol
LogP5.44
Rot. Bonds8

About 3-benzyl-4-[5-chloro-2-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole

3-benzyl-4-[5-chloro-2-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole (PubChem CID 68831130) has the molecular formula C23H16Cl2FN4O3S2- and a molecular weight of 550.44 g/mol. Its IUPAC name is 3-benzyl-4-[5-chloro-2-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-benzyl-4-[5-chloro-2-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
PubChem CID68831130
Molecular FormulaC23H16Cl2FN4O3S2-
Molecular Weight550.44 g/mol
Exact Mass549.00
IUPAC Name3-benzyl-4-[5-chloro-2-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
SMILESO=C(NCc1ccc(Cl)cc1F)c1ccc(Cl)cc1N(c1nsnc1Cc1ccccc1)S(=O)[O-]
InChIInChI=1S/C23H17Cl2FN4O3S2/c24-16-7-6-15(19(26)11-16)13-27-23(31)18-9-8-17(25)12-21(18)30(35(32)33)22-20(28-34-29-22)10-14-4-2-1-3-5-14/h1-9,11-12H,10,13H2,(H,27,31)(H,32,33)/p-1
InChIKeyCUTFDDDDAKYNGN-UHFFFAOYSA-M
XLogP5.44
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.44
LogP ≤ 55.44
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-[4-chloro-2-[(2,4-difluorophenyl)methylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68830996
3-benzyl-4-[5-chloro-2-[(2,4-difluorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
CID 68836765
3-benzyl-4-[5-chloro-2-[(2,4-dichlorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
CID 68831703
3-benzyl-4-[5-bromo-2-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 91444997
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-[(2-hydroxy-1-phenylethyl)carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68833391
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-[2-[(2-chloro-4-fluorophenyl)methylcarbamoyl]-5-(iodomethyl)-N-sulfinoanilino]-1,2,5-thiadiazole
CID 91583924
3-benzyl-4-[2-[2-(4-chlorophenyl)propylcarbamoyl]-5-methyl-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68772428
3-benzyl-4-[4-chloro-2-[2-(2-chloro-4-fluorophenyl)ethylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
CID 91006018
3-benzyl-4-[5-chloro-2-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
CID 68829682
3-[2-[[3-anilino-2-(3,4-dichlorophenyl)-3-oxopropyl]carbamoyl]-5-chloro-N-sulfinoanilino]-4-benzyl-1,2,5-thiadiazole
CID 91802548

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[5-chloro-2-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole?
The IUPAC name of 3-benzyl-4-[5-chloro-2-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole (CID 68831130) is 3-benzyl-4-[5-chloro-2-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole.
What is the SMILES notation for 3-benzyl-4-[5-chloro-2-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole?
The canonical SMILES for 3-benzyl-4-[5-chloro-2-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole is O=C(NCc1ccc(Cl)cc1F)c1ccc(Cl)cc1N(c1nsnc1Cc1ccccc1)S(=O)[O-].
What is the InChIKey of 3-benzyl-4-[5-chloro-2-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole?
The InChIKey is CUTFDDDDAKYNGN-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H17Cl2FN4O3S2/c24-16-7-6-15(19(26)11-16)13-27-23(31)18-9-8-17(25)12-21(18)30(35(32)33)22-20(28-34-29-22)10-14-4-2-1-3-5-14/h1-9,11-12H,10,13H2,(H,27,31)(H,32,33)/p-1.
What are the key properties of 3-benzyl-4-[5-chloro-2-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole?
3-benzyl-4-[5-chloro-2-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole has a molecular weight of 550.44 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[5-chloro-2-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole is sourced from PubChem (CID 68831130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).