N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-chloro-3-iodobenzamide

C16H11ClIN3OS — CID 38903577

IUPACN-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-chloro-3-iodobenzamide
SMILESO=C(Nc1nnc(Cc2ccccc2)s1)c1ccc(Cl)c(I)c1
InChIInChI=1S/C16H11ClIN3OS/c17-12-7-6-11(9-13(12)18)15(22)19-16-21-20-14(23-16)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,19,21,22)
InChIKeyIBXNKXIYFPPPKE-UHFFFAOYSA-N
MW455.71 g/mol
LogP4.64
Rot. Bonds4

About N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-chloro-3-iodobenzamide

N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-chloro-3-iodobenzamide (PubChem CID 38903577) has the molecular formula C16H11ClIN3OS and a molecular weight of 455.71 g/mol. Its IUPAC name is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-chloro-3-iodobenzamide.

Molecular Properties

Compound NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-chloro-3-iodobenzamide
PubChem CID38903577
Molecular FormulaC16H11ClIN3OS
Molecular Weight455.71 g/mol
Exact Mass454.94
IUPAC NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-chloro-3-iodobenzamide
SMILESO=C(Nc1nnc(Cc2ccccc2)s1)c1ccc(Cl)c(I)c1
InChIInChI=1S/C16H11ClIN3OS/c17-12-7-6-11(9-13(12)18)15(22)19-16-21-20-14(23-16)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,19,21,22)
InChIKeyIBXNKXIYFPPPKE-UHFFFAOYSA-N
XLogP4.64
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.71
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3,5-dichlorobenzamide
CID 30581878
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzamide
CID 741030
[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]carbamic acid
CID 68739824
N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3,4-dichlorobenzamide
CID 17319973
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-chloro-3-(2-oxopyrrolidin-1-yl)benzamide
CID 18200259
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 4800720
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-chloro-4-cyclohexyloxybenzamide;carbonic acid
CID 90105954
3-benzamido-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1302353
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-chloro-4-fluorobenzamide
CID 18075087
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(methoxymethyl)benzamide
CID 18189580
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3,5-dimethoxybenzamide
CID 1303655
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-methylsulfonylbenzamide
CID 30581833

Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-chloro-3-iodobenzamide?
The IUPAC name of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-chloro-3-iodobenzamide (CID 38903577) is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-chloro-3-iodobenzamide.
What is the SMILES notation for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-chloro-3-iodobenzamide?
The canonical SMILES for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-chloro-3-iodobenzamide is O=C(Nc1nnc(Cc2ccccc2)s1)c1ccc(Cl)c(I)c1.
What is the InChIKey of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-chloro-3-iodobenzamide?
The InChIKey is IBXNKXIYFPPPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClIN3OS/c17-12-7-6-11(9-13(12)18)15(22)19-16-21-20-14(23-16)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,19,21,22).
What are the key properties of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-chloro-3-iodobenzamide?
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-chloro-3-iodobenzamide has a molecular weight of 455.71 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-chloro-3-iodobenzamide is sourced from PubChem (CID 38903577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).