4-(chloromethyl)-N-[2-chloro-4-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide

C11H6Cl2F3N3OS — CID 135154080

IUPAC4-(chloromethyl)-N-[2-chloro-4-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1Cl)c1snnc1CCl
InChIInChI=1S/C11H6Cl2F3N3OS/c12-4-8-9(21-19-18-8)10(20)17-7-2-1-5(3-6(7)13)11(14,15)16/h1-3H,4H2,(H,17,20)
InChIKeyDAZURJJXHFCAFQ-UHFFFAOYSA-N
MW356.16 g/mol
LogP4.20
Rot. Bonds3

About 4-(chloromethyl)-N-[2-chloro-4-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide

4-(chloromethyl)-N-[2-chloro-4-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide (PubChem CID 135154080) has the molecular formula C11H6Cl2F3N3OS and a molecular weight of 356.16 g/mol. Its IUPAC name is 4-(chloromethyl)-N-[2-chloro-4-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide.

Molecular Properties

Compound Name4-(chloromethyl)-N-[2-chloro-4-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide
PubChem CID135154080
Molecular FormulaC11H6Cl2F3N3OS
Molecular Weight356.16 g/mol
Exact Mass354.96
IUPAC Name4-(chloromethyl)-N-[2-chloro-4-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1Cl)c1snnc1CCl
InChIInChI=1S/C11H6Cl2F3N3OS/c12-4-8-9(21-19-18-8)10(20)17-7-2-1-5(3-6(7)13)11(14,15)16/h1-3H,4H2,(H,17,20)
InChIKeyDAZURJJXHFCAFQ-UHFFFAOYSA-N
XLogP4.20
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.16
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloro-4-iodophenyl)-4-ethylthiadiazole-5-carboxamide
CID 103614219
4-(fluoromethyl)-N-[3-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide
CID 135153514
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-iodoacetamide
CID 166140537
N-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethylbenzamide
CID 17102278
2-amino-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
CID 43707397
2-chloro-N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]acetamide
CID 63669317
4-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]butanamide
CID 60723512
N-[2-chloro-4-(trifluoromethyl)phenyl]-4-propan-2-ylbenzamide
CID 17102264
4-chloro-3-[(4-ethylthiadiazole-5-carbonyl)amino]benzoic acid
CID 65206218
N-[2-chloro-4-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 59673432
4-ethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]thiadiazole-5-carbohydrazide
CID 30580944
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-phenylacetamide
CID 17102273

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-[2-chloro-4-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide?
The IUPAC name of 4-(chloromethyl)-N-[2-chloro-4-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide (CID 135154080) is 4-(chloromethyl)-N-[2-chloro-4-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide.
What is the SMILES notation for 4-(chloromethyl)-N-[2-chloro-4-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide?
The canonical SMILES for 4-(chloromethyl)-N-[2-chloro-4-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1Cl)c1snnc1CCl.
What is the InChIKey of 4-(chloromethyl)-N-[2-chloro-4-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide?
The InChIKey is DAZURJJXHFCAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl2F3N3OS/c12-4-8-9(21-19-18-8)10(20)17-7-2-1-5(3-6(7)13)11(14,15)16/h1-3H,4H2,(H,17,20).
What are the key properties of 4-(chloromethyl)-N-[2-chloro-4-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide?
4-(chloromethyl)-N-[2-chloro-4-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide has a molecular weight of 356.16 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-[2-chloro-4-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide is sourced from PubChem (CID 135154080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).