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

C23H17ClF2N4O3S2 — CID 68836765

IUPAC3-benzyl-4-[5-chloro-2-[(2,4-difluorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
SMILESO=C(NCc1ccc(F)cc1F)c1ccc(Cl)cc1N(c1nsnc1Cc1ccccc1)S(=O)O
InChIInChI=1S/C23H17ClF2N4O3S2/c24-16-7-9-18(23(31)27-13-15-6-8-17(25)12-19(15)26)21(11-16)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)
InChIKeyDJLNAJNMDRSNBD-UHFFFAOYSA-N
MW535.00 g/mol
LogP5.27
Rot. Bonds8

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

3-benzyl-4-[5-chloro-2-[(2,4-difluorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole (PubChem CID 68836765) has the molecular formula C23H17ClF2N4O3S2 and a molecular weight of 535.00 g/mol. Its IUPAC name is 3-benzyl-4-[5-chloro-2-[(2,4-difluorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-benzyl-4-[5-chloro-2-[(2,4-difluorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
PubChem CID68836765
Molecular FormulaC23H17ClF2N4O3S2
Molecular Weight535.00 g/mol
Exact Mass534.04
IUPAC Name3-benzyl-4-[5-chloro-2-[(2,4-difluorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
SMILESO=C(NCc1ccc(F)cc1F)c1ccc(Cl)cc1N(c1nsnc1Cc1ccccc1)S(=O)O
InChIInChI=1S/C23H17ClF2N4O3S2/c24-16-7-9-18(23(31)27-13-15-6-8-17(25)12-19(15)26)21(11-16)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)
InChIKeyDJLNAJNMDRSNBD-UHFFFAOYSA-N
XLogP5.27
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.00
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-benzyl-4-[5-chloro-2-[(2,4-difluorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-benzyl-4-[5-chloro-2-[(2,4-dichlorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
CID 68831703
3-benzyl-4-[5-chloro-2-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68831130
3-benzyl-4-[4-chloro-2-[(2,4-difluorophenyl)methylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68830996
3-benzyl-4-[2-[(2-chloro-4-fluorophenyl)methylcarbamoyl]-5-(iodomethyl)-N-sulfinoanilino]-1,2,5-thiadiazole
CID 91583924
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
3-benzyl-4-[4-chloro-2-[2-(2-chloro-4-fluorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 91006017
3-benzyl-4-[5-bromo-2-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 91444997
3-benzyl-4-[2-[1-(4-fluorophenyl)ethylcarbamoyl]-5-(iodomethyl)-N-sulfinoanilino]-1,2,5-thiadiazole
CID 91339098
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-(2-carboxy-4-chloro-N-sulfinatoanilino)-1,2,5-thiadiazole
CID 68770228

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[5-chloro-2-[(2,4-difluorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole?
The IUPAC name of 3-benzyl-4-[5-chloro-2-[(2,4-difluorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole (CID 68836765) is 3-benzyl-4-[5-chloro-2-[(2,4-difluorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole.
What is the SMILES notation for 3-benzyl-4-[5-chloro-2-[(2,4-difluorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole?
The canonical SMILES for 3-benzyl-4-[5-chloro-2-[(2,4-difluorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole is O=C(NCc1ccc(F)cc1F)c1ccc(Cl)cc1N(c1nsnc1Cc1ccccc1)S(=O)O.
What is the InChIKey of 3-benzyl-4-[5-chloro-2-[(2,4-difluorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole?
The InChIKey is DJLNAJNMDRSNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF2N4O3S2/c24-16-7-9-18(23(31)27-13-15-6-8-17(25)12-19(15)26)21(11-16)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-difluorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole?
3-benzyl-4-[5-chloro-2-[(2,4-difluorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole has a molecular weight of 535.00 g/mol, XLogP of 5.27, 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-difluorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole is sourced from PubChem (CID 68836765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).