3-benzyl-4-[5-chloro-2-[(2-hydroxy-1-phenylethyl)carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole

C24H20ClN4O4S2- — CID 68833391

IUPAC3-benzyl-4-[5-chloro-2-[(2-hydroxy-1-phenylethyl)carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
SMILESO=C(NC(CO)c1ccccc1)c1ccc(Cl)cc1N(c1nsnc1Cc1ccccc1)S(=O)[O-]
InChIInChI=1S/C24H21ClN4O4S2/c25-18-11-12-19(24(31)26-21(15-30)17-9-5-2-6-10-17)22(14-18)29(35(32)33)23-20(27-34-28-23)13-16-7-3-1-4-8-16/h1-12,14,21,30H,13,15H2,(H,26,31)(H,32,33)/p-1
InChIKeyYUUNGVOHLFVAFZ-UHFFFAOYSA-M
MW528.04 g/mol
LogP4.18
Rot. Bonds9

About 3-benzyl-4-[5-chloro-2-[(2-hydroxy-1-phenylethyl)carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole

3-benzyl-4-[5-chloro-2-[(2-hydroxy-1-phenylethyl)carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole (PubChem CID 68833391) has the molecular formula C24H20ClN4O4S2- and a molecular weight of 528.04 g/mol. Its IUPAC name is 3-benzyl-4-[5-chloro-2-[(2-hydroxy-1-phenylethyl)carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-benzyl-4-[5-chloro-2-[(2-hydroxy-1-phenylethyl)carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
PubChem CID68833391
Molecular FormulaC24H20ClN4O4S2-
Molecular Weight528.04 g/mol
Exact Mass527.06
IUPAC Name3-benzyl-4-[5-chloro-2-[(2-hydroxy-1-phenylethyl)carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
SMILESO=C(NC(CO)c1ccccc1)c1ccc(Cl)cc1N(c1nsnc1Cc1ccccc1)S(=O)[O-]
InChIInChI=1S/C24H21ClN4O4S2/c25-18-11-12-19(24(31)26-21(15-30)17-9-5-2-6-10-17)22(14-18)29(35(32)33)23-20(27-34-28-23)13-16-7-3-1-4-8-16/h1-12,14,21,30H,13,15H2,(H,26,31)(H,32,33)/p-1
InChIKeyYUUNGVOHLFVAFZ-UHFFFAOYSA-M
XLogP4.18
TPSA118.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.04
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-4-(2-carboxy-4-chloro-N-sulfinatoanilino)-1,2,5-thiadiazole
CID 68770228
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-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68831130
3-benzyl-4-[5-chloro-2-[[3-(3,4-dichlorophenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68770896
3-benzyl-4-[4-chloro-2-[(3,4-dichlorophenyl)carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 91214921
3-benzyl-4-[2-[2-(4-chlorophenyl)propylcarbamoyl]-5-methyl-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68772428
3-benzyl-4-[5-chloro-2-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
CID 68829682
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-[(2,4-difluorophenyl)methylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68830996
3-benzyl-4-[5-chloro-2-[(2,4-dichlorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
CID 68831703
3-[2-[[3-anilino-2-(3,4-dichlorophenyl)-3-oxopropyl]carbamoyl]-5-chloro-N-sulfinoanilino]-4-benzyl-1,2,5-thiadiazole
CID 91802548
3-benzyl-4-[5-bromo-2-(1-phenylethylcarbamoyl)-N-sulfinoanilino]-1,2,5-thiadiazole
CID 68832522

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[5-chloro-2-[(2-hydroxy-1-phenylethyl)carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole?
The IUPAC name of 3-benzyl-4-[5-chloro-2-[(2-hydroxy-1-phenylethyl)carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole (CID 68833391) is 3-benzyl-4-[5-chloro-2-[(2-hydroxy-1-phenylethyl)carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole.
What is the SMILES notation for 3-benzyl-4-[5-chloro-2-[(2-hydroxy-1-phenylethyl)carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole?
The canonical SMILES for 3-benzyl-4-[5-chloro-2-[(2-hydroxy-1-phenylethyl)carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole is O=C(NC(CO)c1ccccc1)c1ccc(Cl)cc1N(c1nsnc1Cc1ccccc1)S(=O)[O-].
What is the InChIKey of 3-benzyl-4-[5-chloro-2-[(2-hydroxy-1-phenylethyl)carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole?
The InChIKey is YUUNGVOHLFVAFZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H21ClN4O4S2/c25-18-11-12-19(24(31)26-21(15-30)17-9-5-2-6-10-17)22(14-18)29(35(32)33)23-20(27-34-28-23)13-16-7-3-1-4-8-16/h1-12,14,21,30H,13,15H2,(H,26,31)(H,32,33)/p-1.
What are the key properties of 3-benzyl-4-[5-chloro-2-[(2-hydroxy-1-phenylethyl)carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole?
3-benzyl-4-[5-chloro-2-[(2-hydroxy-1-phenylethyl)carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole has a molecular weight of 528.04 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[5-chloro-2-[(2-hydroxy-1-phenylethyl)carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole is sourced from PubChem (CID 68833391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).