N-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-iodobenzamide

C16H10ClFIN3OS2 — CID 100514692

IUPACN-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-iodobenzamide
SMILESO=C(Nc1nnc(SCc2c(F)cccc2Cl)s1)c1cccc(I)c1
InChIInChI=1S/C16H10ClFIN3OS2/c17-12-5-2-6-13(18)11(12)8-24-16-22-21-15(25-16)20-14(23)9-3-1-4-10(19)7-9/h1-7H,8H2,(H,20,21,23)
InChIKeyYKNDVOHGDVXMOR-UHFFFAOYSA-N
MW505.77 g/mol
LogP5.48
Rot. Bonds5

About N-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-iodobenzamide

N-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-iodobenzamide (PubChem CID 100514692) has the molecular formula C16H10ClFIN3OS2 and a molecular weight of 505.77 g/mol. Its IUPAC name is N-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-iodobenzamide.

Molecular Properties

Compound NameN-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-iodobenzamide
PubChem CID100514692
Molecular FormulaC16H10ClFIN3OS2
Molecular Weight505.77 g/mol
Exact Mass504.90
IUPAC NameN-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-iodobenzamide
SMILESO=C(Nc1nnc(SCc2c(F)cccc2Cl)s1)c1cccc(I)c1
InChIInChI=1S/C16H10ClFIN3OS2/c17-12-5-2-6-13(18)11(12)8-24-16-22-21-15(25-16)20-14(23)9-3-1-4-10(19)7-9/h1-7H,8H2,(H,20,21,23)
InChIKeyYKNDVOHGDVXMOR-UHFFFAOYSA-N
XLogP5.48
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.77
LogP ≤ 55.48
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]-3-iodobenzamide
CID 100514658
N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 4080272
N-[5-[(2,6-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 42805507
N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-iodo-4-methylbenzamide
CID 100528229
N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 5122164
5-bromo-2-chloro-N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100537532
3-bromo-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 44957743
2-(2-chloro-6-fluorophenyl)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 2458256
N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 44957660
(E)-N-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 44957906
N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-2-carboxamide
CID 31920680
N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 4710883

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-iodobenzamide?
The IUPAC name of N-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-iodobenzamide (CID 100514692) is N-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-iodobenzamide.
What is the SMILES notation for N-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-iodobenzamide?
The canonical SMILES for N-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-iodobenzamide is O=C(Nc1nnc(SCc2c(F)cccc2Cl)s1)c1cccc(I)c1.
What is the InChIKey of N-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-iodobenzamide?
The InChIKey is YKNDVOHGDVXMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFIN3OS2/c17-12-5-2-6-13(18)11(12)8-24-16-22-21-15(25-16)20-14(23)9-3-1-4-10(19)7-9/h1-7H,8H2,(H,20,21,23).
What are the key properties of N-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-iodobenzamide?
N-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-iodobenzamide has a molecular weight of 505.77 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-iodobenzamide is sourced from PubChem (CID 100514692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).