5-[2-(2,5-dichlorophenyl)sulfonylethylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine

C17H14Cl2FN3O2S3 — CID 37175114

IUPAC5-[2-(2,5-dichlorophenyl)sulfonylethylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
SMILESO=S(=O)(CCSc1nnc(NCc2ccc(F)cc2)s1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C17H14Cl2FN3O2S3/c18-12-3-6-14(19)15(9-12)28(24,25)8-7-26-17-23-22-16(27-17)21-10-11-1-4-13(20)5-2-11/h1-6,9H,7-8,10H2,(H,21,22)
InChIKeyBOCXEMILPSPURQ-UHFFFAOYSA-N
MW478.42 g/mol
LogP5.16
Rot. Bonds8

About 5-[2-(2,5-dichlorophenyl)sulfonylethylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine

5-[2-(2,5-dichlorophenyl)sulfonylethylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 37175114) has the molecular formula C17H14Cl2FN3O2S3 and a molecular weight of 478.42 g/mol. Its IUPAC name is 5-[2-(2,5-dichlorophenyl)sulfonylethylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[2-(2,5-dichlorophenyl)sulfonylethylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID37175114
Molecular FormulaC17H14Cl2FN3O2S3
Molecular Weight478.42 g/mol
Exact Mass476.96
IUPAC Name5-[2-(2,5-dichlorophenyl)sulfonylethylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
SMILESO=S(=O)(CCSc1nnc(NCc2ccc(F)cc2)s1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C17H14Cl2FN3O2S3/c18-12-3-6-14(19)15(9-12)28(24,25)8-7-26-17-23-22-16(27-17)21-10-11-1-4-13(20)5-2-11/h1-6,9H,7-8,10H2,(H,21,22)
InChIKeyBOCXEMILPSPURQ-UHFFFAOYSA-N
XLogP5.16
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.42
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[2-(2,5-dichlorophenyl)sulfonylethylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine with MolForge

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Related Compounds

N-[(4-chlorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 110826482
5-[(2-chlorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 41457859
5-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 18130788
N-(4-chloro-3-nitrophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 27067731
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2,5-dichlorobenzenesulfonamide
CID 100557354
5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 27068790
methyl 5-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methylfuran-2-carboxylate
CID 34547898
N-[(4-fluorophenyl)methyl]-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 60517593
N-[(2,4-dichlorophenyl)methyl]-5-ethylsulfanyl-1,3,4-thiadiazol-2-amine
CID 110826684
N-benzyl-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 4011743
6-chloro-N-[(4-fluorophenyl)methyl]-1,3-benzothiazol-2-amine
CID 935527
2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
CID 2821450

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,5-dichlorophenyl)sulfonylethylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[2-(2,5-dichlorophenyl)sulfonylethylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine (CID 37175114) is 5-[2-(2,5-dichlorophenyl)sulfonylethylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[2-(2,5-dichlorophenyl)sulfonylethylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[2-(2,5-dichlorophenyl)sulfonylethylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine is O=S(=O)(CCSc1nnc(NCc2ccc(F)cc2)s1)c1cc(Cl)ccc1Cl.
What is the InChIKey of 5-[2-(2,5-dichlorophenyl)sulfonylethylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is BOCXEMILPSPURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2FN3O2S3/c18-12-3-6-14(19)15(9-12)28(24,25)8-7-26-17-23-22-16(27-17)21-10-11-1-4-13(20)5-2-11/h1-6,9H,7-8,10H2,(H,21,22).
What are the key properties of 5-[2-(2,5-dichlorophenyl)sulfonylethylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine?
5-[2-(2,5-dichlorophenyl)sulfonylethylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 478.42 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,5-dichlorophenyl)sulfonylethylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 37175114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).