N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-iodobenzamide

C16H10Cl2IN3OS2 — CID 100514658

IUPACN-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-iodobenzamide
SMILESO=C(Nc1nnc(SCc2ccc(Cl)cc2Cl)s1)c1cccc(I)c1
InChIInChI=1S/C16H10Cl2IN3OS2/c17-11-5-4-10(13(18)7-11)8-24-16-22-21-15(25-16)20-14(23)9-2-1-3-12(19)6-9/h1-7H,8H2,(H,20,21,23)
InChIKeyRHBHJQSJYRNHGS-UHFFFAOYSA-N
MW522.22 g/mol
LogP5.99
Rot. Bonds5

About N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-iodobenzamide

N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-iodobenzamide (PubChem CID 100514658) has the molecular formula C16H10Cl2IN3OS2 and a molecular weight of 522.22 g/mol. Its IUPAC name is N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-iodobenzamide.

Molecular Properties

Compound NameN-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-iodobenzamide
PubChem CID100514658
Molecular FormulaC16H10Cl2IN3OS2
Molecular Weight522.22 g/mol
Exact Mass520.87
IUPAC NameN-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-iodobenzamide
SMILESO=C(Nc1nnc(SCc2ccc(Cl)cc2Cl)s1)c1cccc(I)c1
InChIInChI=1S/C16H10Cl2IN3OS2/c17-11-5-4-10(13(18)7-11)8-24-16-22-21-15(25-16)20-14(23)9-2-1-3-12(19)6-9/h1-7H,8H2,(H,20,21,23)
InChIKeyRHBHJQSJYRNHGS-UHFFFAOYSA-N
XLogP5.99
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.22
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 4710883
4-chloro-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3324338
N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 44957660
N-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-iodobenzamide
CID 100514692
N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 3325383
N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-iodophenoxy)acetamide
CID 3328715
3-(2,4-dichlorophenyl)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 3325273
1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2-fluorophenyl)urea
CID 1388441
3-bromo-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 44957743
3-(4-chlorophenyl)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 3325271
3-chloro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864455
2-(4-chlorophenoxy)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3324341

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-iodobenzamide?
The IUPAC name of N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-iodobenzamide (CID 100514658) is N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-iodobenzamide.
What is the SMILES notation for N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-iodobenzamide?
The canonical SMILES for N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-iodobenzamide is O=C(Nc1nnc(SCc2ccc(Cl)cc2Cl)s1)c1cccc(I)c1.
What is the InChIKey of N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-iodobenzamide?
The InChIKey is RHBHJQSJYRNHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2IN3OS2/c17-11-5-4-10(13(18)7-11)8-24-16-22-21-15(25-16)20-14(23)9-2-1-3-12(19)6-9/h1-7H,8H2,(H,20,21,23).
What are the key properties of N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-iodobenzamide?
N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-iodobenzamide has a molecular weight of 522.22 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-iodobenzamide is sourced from PubChem (CID 100514658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).