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

C24H18Cl2FN4O3S2- — CID 91006017

IUPAC3-benzyl-4-[4-chloro-2-[2-(2-chloro-4-fluorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
SMILESO=C(NCCc1ccc(F)cc1Cl)c1cc(Cl)ccc1N(c1nsnc1Cc1ccccc1)S(=O)[O-]
InChIInChI=1S/C24H19Cl2FN4O3S2/c25-17-7-9-22(19(13-17)24(32)28-11-10-16-6-8-18(27)14-20(16)26)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
InChIKeySFLCNONZFIIMPD-UHFFFAOYSA-M
MW564.47 g/mol
LogP5.48
Rot. Bonds9

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

3-benzyl-4-[4-chloro-2-[2-(2-chloro-4-fluorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole (PubChem CID 91006017) has the molecular formula C24H18Cl2FN4O3S2- and a molecular weight of 564.47 g/mol. Its IUPAC name is 3-benzyl-4-[4-chloro-2-[2-(2-chloro-4-fluorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-benzyl-4-[4-chloro-2-[2-(2-chloro-4-fluorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
PubChem CID91006017
Molecular FormulaC24H18Cl2FN4O3S2-
Molecular Weight564.47 g/mol
Exact Mass563.02
IUPAC Name3-benzyl-4-[4-chloro-2-[2-(2-chloro-4-fluorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
SMILESO=C(NCCc1ccc(F)cc1Cl)c1cc(Cl)ccc1N(c1nsnc1Cc1ccccc1)S(=O)[O-]
InChIInChI=1S/C24H19Cl2FN4O3S2/c25-17-7-9-22(19(13-17)24(32)28-11-10-16-6-8-18(27)14-20(16)26)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
InChIKeySFLCNONZFIIMPD-UHFFFAOYSA-M
XLogP5.48
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.47
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[4-chloro-2-[2-(2-chloro-4-fluorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole?
The IUPAC name of 3-benzyl-4-[4-chloro-2-[2-(2-chloro-4-fluorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole (CID 91006017) is 3-benzyl-4-[4-chloro-2-[2-(2-chloro-4-fluorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole.
What is the SMILES notation for 3-benzyl-4-[4-chloro-2-[2-(2-chloro-4-fluorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole?
The canonical SMILES for 3-benzyl-4-[4-chloro-2-[2-(2-chloro-4-fluorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole is O=C(NCCc1ccc(F)cc1Cl)c1cc(Cl)ccc1N(c1nsnc1Cc1ccccc1)S(=O)[O-].
What is the InChIKey of 3-benzyl-4-[4-chloro-2-[2-(2-chloro-4-fluorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole?
The InChIKey is SFLCNONZFIIMPD-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H19Cl2FN4O3S2/c25-17-7-9-22(19(13-17)24(32)28-11-10-16-6-8-18(27)14-20(16)26)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-[4-chloro-2-[2-(2-chloro-4-fluorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole?
3-benzyl-4-[4-chloro-2-[2-(2-chloro-4-fluorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole has a molecular weight of 564.47 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[4-chloro-2-[2-(2-chloro-4-fluorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole is sourced from PubChem (CID 91006017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).