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

C24H19Cl3N4O3S2 — CID 68829682

IUPAC3-benzyl-4-[5-chloro-2-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
SMILESCC(NC(=O)c1ccc(Cl)cc1N(c1nsnc1Cc1ccccc1)S(=O)O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H19Cl3N4O3S2/c1-14(18-9-7-16(25)12-20(18)27)28-24(32)19-10-8-17(26)13-22(19)31(36(33)34)23-21(29-35-30-23)11-15-5-3-2-4-6-15/h2-10,12-14H,11H2,1H3,(H,28,32)(H,33,34)
InChIKeyZIJZJBUIKONTMM-UHFFFAOYSA-N
MW581.93 g/mol
LogP6.85
Rot. Bonds8

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

3-benzyl-4-[5-chloro-2-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole (PubChem CID 68829682) has the molecular formula C24H19Cl3N4O3S2 and a molecular weight of 581.93 g/mol. Its IUPAC name is 3-benzyl-4-[5-chloro-2-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-benzyl-4-[5-chloro-2-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
PubChem CID68829682
Molecular FormulaC24H19Cl3N4O3S2
Molecular Weight581.93 g/mol
Exact Mass580.00
IUPAC Name3-benzyl-4-[5-chloro-2-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
SMILESCC(NC(=O)c1ccc(Cl)cc1N(c1nsnc1Cc1ccccc1)S(=O)O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H19Cl3N4O3S2/c1-14(18-9-7-16(25)12-20(18)27)28-24(32)19-10-8-17(26)13-22(19)31(36(33)34)23-21(29-35-30-23)11-15-5-3-2-4-6-15/h2-10,12-14H,11H2,1H3,(H,28,32)(H,33,34)
InChIKeyZIJZJBUIKONTMM-UHFFFAOYSA-N
XLogP6.85
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.93
LogP ≤ 56.85
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-dichlorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
CID 68831703
3-benzyl-4-[5-bromo-2-(1-phenylethylcarbamoyl)-N-sulfinoanilino]-1,2,5-thiadiazole
CID 68832522
3-benzyl-4-[5-chloro-2-[(2,4-difluorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
CID 68836765
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-[5-chloro-2-[(2-hydroxy-1-phenylethyl)carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68833391
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-[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-carboxy-4-chloro-N-sulfinatoanilino)-1,2,5-thiadiazole
CID 68770228
3-benzyl-4-[2-[2-(4-chlorophenyl)propylcarbamoyl]-5-methyl-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68772428
3-benzyl-4-[(3-methoxycarbonylnaphthalen-2-yl)-sulfinoamino]-1,2,5-thiadiazole
CID 68831854
3-benzyl-4-[5-chloro-2-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68831130
3-benzyl-4-[2-[(2-chloro-4-fluorophenyl)methylcarbamoyl]-5-(iodomethyl)-N-sulfinoanilino]-1,2,5-thiadiazole
CID 91583924

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[5-chloro-2-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole?
The IUPAC name of 3-benzyl-4-[5-chloro-2-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole (CID 68829682) is 3-benzyl-4-[5-chloro-2-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole.
What is the SMILES notation for 3-benzyl-4-[5-chloro-2-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole?
The canonical SMILES for 3-benzyl-4-[5-chloro-2-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole is CC(NC(=O)c1ccc(Cl)cc1N(c1nsnc1Cc1ccccc1)S(=O)O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-benzyl-4-[5-chloro-2-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole?
The InChIKey is ZIJZJBUIKONTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl3N4O3S2/c1-14(18-9-7-16(25)12-20(18)27)28-24(32)19-10-8-17(26)13-22(19)31(36(33)34)23-21(29-35-30-23)11-15-5-3-2-4-6-15/h2-10,12-14H,11H2,1H3,(H,28,32)(H,33,34).
What are the key properties of 3-benzyl-4-[5-chloro-2-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole?
3-benzyl-4-[5-chloro-2-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole has a molecular weight of 581.93 g/mol, XLogP of 6.85, 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-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole is sourced from PubChem (CID 68829682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).