N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-iodo-3-methylbenzamide

C11H8F2IN3OS — CID 47399402

IUPACN-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-iodo-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2nnc(C(F)F)s2)c1I
InChIInChI=1S/C11H8F2IN3OS/c1-5-3-2-4-6(7(5)14)9(18)15-11-17-16-10(19-11)8(12)13/h2-4,8H,1H3,(H,15,17,18)
InChIKeyXPPWDXAXXIDSFG-UHFFFAOYSA-N
MW395.17 g/mol
LogP3.64
Rot. Bonds3

About N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-iodo-3-methylbenzamide

N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-iodo-3-methylbenzamide (PubChem CID 47399402) has the molecular formula C11H8F2IN3OS and a molecular weight of 395.17 g/mol. Its IUPAC name is N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-iodo-3-methylbenzamide.

Molecular Properties

Compound NameN-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-iodo-3-methylbenzamide
PubChem CID47399402
Molecular FormulaC11H8F2IN3OS
Molecular Weight395.17 g/mol
Exact Mass394.94
IUPAC NameN-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-iodo-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2nnc(C(F)F)s2)c1I
InChIInChI=1S/C11H8F2IN3OS/c1-5-3-2-4-6(7(5)14)9(18)15-11-17-16-10(19-11)8(12)13/h2-4,8H,1H3,(H,15,17,18)
InChIKeyXPPWDXAXXIDSFG-UHFFFAOYSA-N
XLogP3.64
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.17
LogP ≤ 53.64
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

2-benzoyl-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 47799641
2-iodo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 1087655
N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-methyl-2-phenyl-1H-imidazole-4-carboxamide
CID 167911938
2-[(2-iodo-3-methylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxamide
CID 56502350
N-(5-amino-1,3,4-thiadiazol-2-yl)-2,3-dimethylbenzamide
CID 79513455
N-[5-(1-aminoethyl)-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
CID 82176376
2-iodo-3-methyl-N-(2-methylsulfanylphenyl)benzamide
CID 47188193
N-(5-amino-1,3,4-thiadiazol-2-yl)-2-methylbenzamide
CID 79516914
2-[(2-chlorophenyl)methoxy]-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 47738998
N-[5-(2-aminopropan-2-yl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 82176766
3,5-dichloro-2-iodo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 24506394
N-[5-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-4-methylthiophen-2-yl]furan-2-carboxamide
CID 47739437

Frequently Asked Questions

What is the IUPAC name of N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-iodo-3-methylbenzamide?
The IUPAC name of N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-iodo-3-methylbenzamide (CID 47399402) is N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-iodo-3-methylbenzamide.
What is the SMILES notation for N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-iodo-3-methylbenzamide?
The canonical SMILES for N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-iodo-3-methylbenzamide is Cc1cccc(C(=O)Nc2nnc(C(F)F)s2)c1I.
What is the InChIKey of N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-iodo-3-methylbenzamide?
The InChIKey is XPPWDXAXXIDSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2IN3OS/c1-5-3-2-4-6(7(5)14)9(18)15-11-17-16-10(19-11)8(12)13/h2-4,8H,1H3,(H,15,17,18).
What are the key properties of N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-iodo-3-methylbenzamide?
N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-iodo-3-methylbenzamide has a molecular weight of 395.17 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-iodo-3-methylbenzamide is sourced from PubChem (CID 47399402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).