5-[(Z)-1-chloro-2-[4-(difluoromethoxy)phenyl]ethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

C20H16ClF2N3O2S — CID 46568820

IUPAC5-[(Z)-1-chloro-2-[4-(difluoromethoxy)phenyl]ethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(CNC(=O)c2nnc(/C(Cl)=C/c3ccc(OC(F)F)cc3)s2)cc1
InChIInChI=1S/C20H16ClF2N3O2S/c1-12-2-4-14(5-3-12)11-24-17(27)19-26-25-18(29-19)16(21)10-13-6-8-15(9-7-13)28-20(22)23/h2-10,20H,11H2,1H3,(H,24,27)/b16-10-
InChIKeyMGTDCKSVGWBZJZ-YBEGLDIGSA-N
MW435.88 g/mol
LogP5.11
Rot. Bonds7

About 5-[(Z)-1-chloro-2-[4-(difluoromethoxy)phenyl]ethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

5-[(Z)-1-chloro-2-[4-(difluoromethoxy)phenyl]ethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46568820) has the molecular formula C20H16ClF2N3O2S and a molecular weight of 435.88 g/mol. Its IUPAC name is 5-[(Z)-1-chloro-2-[4-(difluoromethoxy)phenyl]ethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(Z)-1-chloro-2-[4-(difluoromethoxy)phenyl]ethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID46568820
Molecular FormulaC20H16ClF2N3O2S
Molecular Weight435.88 g/mol
Exact Mass435.06
IUPAC Name5-[(Z)-1-chloro-2-[4-(difluoromethoxy)phenyl]ethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(CNC(=O)c2nnc(/C(Cl)=C/c3ccc(OC(F)F)cc3)s2)cc1
InChIInChI=1S/C20H16ClF2N3O2S/c1-12-2-4-14(5-3-12)11-24-17(27)19-26-25-18(29-19)16(21)10-13-6-8-15(9-7-13)28-20(22)23/h2-10,20H,11H2,1H3,(H,24,27)/b16-10-
InChIKeyMGTDCKSVGWBZJZ-YBEGLDIGSA-N
XLogP5.11
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.88
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-1-chloro-2-[4-(difluoromethoxy)phenyl]ethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(Z)-1-chloro-2-[4-(difluoromethoxy)phenyl]ethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 46568820) is 5-[(Z)-1-chloro-2-[4-(difluoromethoxy)phenyl]ethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(Z)-1-chloro-2-[4-(difluoromethoxy)phenyl]ethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(Z)-1-chloro-2-[4-(difluoromethoxy)phenyl]ethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(CNC(=O)c2nnc(/C(Cl)=C/c3ccc(OC(F)F)cc3)s2)cc1.
What is the InChIKey of 5-[(Z)-1-chloro-2-[4-(difluoromethoxy)phenyl]ethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is MGTDCKSVGWBZJZ-YBEGLDIGSA-N. The full InChI is InChI=1S/C20H16ClF2N3O2S/c1-12-2-4-14(5-3-12)11-24-17(27)19-26-25-18(29-19)16(21)10-13-6-8-15(9-7-13)28-20(22)23/h2-10,20H,11H2,1H3,(H,24,27)/b16-10-.
What are the key properties of 5-[(Z)-1-chloro-2-[4-(difluoromethoxy)phenyl]ethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
5-[(Z)-1-chloro-2-[4-(difluoromethoxy)phenyl]ethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 435.88 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-1-chloro-2-[4-(difluoromethoxy)phenyl]ethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46568820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).