N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

C14H8ClF3N4OS2 — CID 141345225

IUPACN-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(C(F)(F)F)c(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1
InChIInChI=1S/C14H8ClF3N4OS2/c1-6-19-10(14(16,17)18)9(24-6)11(23)20-13-22-21-12(25-13)7-2-4-8(15)5-3-7/h2-5H,1H3,(H,20,22,23)
InChIKeyFMOBOJSMHOKWHV-UHFFFAOYSA-N
MW404.83 g/mol
LogP4.89
Rot. Bonds3

About N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 141345225) has the molecular formula C14H8ClF3N4OS2 and a molecular weight of 404.83 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
PubChem CID141345225
Molecular FormulaC14H8ClF3N4OS2
Molecular Weight404.83 g/mol
Exact Mass403.98
IUPAC NameN-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(C(F)(F)F)c(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1
InChIInChI=1S/C14H8ClF3N4OS2/c1-6-19-10(14(16,17)18)9(24-6)11(23)20-13-22-21-12(25-13)7-2-4-8(15)5-3-7/h2-5H,1H3,(H,20,22,23)
InChIKeyFMOBOJSMHOKWHV-UHFFFAOYSA-N
XLogP4.89
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.83
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 141345225) is N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is Cc1nc(C(F)(F)F)c(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1.
What is the InChIKey of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is FMOBOJSMHOKWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF3N4OS2/c1-6-19-10(14(16,17)18)9(24-6)11(23)20-13-22-21-12(25-13)7-2-4-8(15)5-3-7/h2-5H,1H3,(H,20,22,23).
What are the key properties of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 404.83 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 141345225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).