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

C23H17Cl3N4O3S2 — CID 68831703

IUPAC3-benzyl-4-[5-chloro-2-[(2,4-dichlorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
SMILESO=C(NCc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1N(c1nsnc1Cc1ccccc1)S(=O)O
InChIInChI=1S/C23H17Cl3N4O3S2/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)
InChIKeyUBTBSZJFTYYSHW-UHFFFAOYSA-N
MW567.91 g/mol
LogP6.29
Rot. Bonds8

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

3-benzyl-4-[5-chloro-2-[(2,4-dichlorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole (PubChem CID 68831703) has the molecular formula C23H17Cl3N4O3S2 and a molecular weight of 567.91 g/mol. Its IUPAC name is 3-benzyl-4-[5-chloro-2-[(2,4-dichlorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-benzyl-4-[5-chloro-2-[(2,4-dichlorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
PubChem CID68831703
Molecular FormulaC23H17Cl3N4O3S2
Molecular Weight567.91 g/mol
Exact Mass565.98
IUPAC Name3-benzyl-4-[5-chloro-2-[(2,4-dichlorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
SMILESO=C(NCc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1N(c1nsnc1Cc1ccccc1)S(=O)O
InChIInChI=1S/C23H17Cl3N4O3S2/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)
InChIKeyUBTBSZJFTYYSHW-UHFFFAOYSA-N
XLogP6.29
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.91
LogP ≤ 56.29
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-[5-chloro-2-[(2,4-difluorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
CID 68836765
3-benzyl-4-[2-[(2-chloro-4-fluorophenyl)methylcarbamoyl]-5-(iodomethyl)-N-sulfinoanilino]-1,2,5-thiadiazole
CID 91583924
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-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
CID 68829682
3-benzyl-4-[4-chloro-2-[2-(2-chloro-4-fluorophenyl)ethylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
CID 91006018
3-benzyl-4-[5-bromo-2-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 91444997
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-[4-chloro-2-[(2,4-difluorophenyl)methylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68830996
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-[2-[[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-4,5-dichloro-N-sulfinoanilino]-4-benzyl-1,2,5-thiadiazole
CID 68770820
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

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[5-chloro-2-[(2,4-dichlorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole?
The IUPAC name of 3-benzyl-4-[5-chloro-2-[(2,4-dichlorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole (CID 68831703) is 3-benzyl-4-[5-chloro-2-[(2,4-dichlorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole.
What is the SMILES notation for 3-benzyl-4-[5-chloro-2-[(2,4-dichlorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole?
The canonical SMILES for 3-benzyl-4-[5-chloro-2-[(2,4-dichlorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole is O=C(NCc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1N(c1nsnc1Cc1ccccc1)S(=O)O.
What is the InChIKey of 3-benzyl-4-[5-chloro-2-[(2,4-dichlorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole?
The InChIKey is UBTBSZJFTYYSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl3N4O3S2/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).
What are the key properties of 3-benzyl-4-[5-chloro-2-[(2,4-dichlorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole?
3-benzyl-4-[5-chloro-2-[(2,4-dichlorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole has a molecular weight of 567.91 g/mol, XLogP of 6.29, 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-chloro-2-[(2,4-dichlorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole is sourced from PubChem (CID 68831703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).