methyl 4-[(Z)-2-chloro-2-[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]ethenyl]benzoate

C19H13ClFN3O3S — CID 31760914

IUPACmethyl 4-[(Z)-2-chloro-2-[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]ethenyl]benzoate
SMILESCOC(=O)c1ccc(/C=C(\Cl)c2nnc(C(=O)Nc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C19H13ClFN3O3S/c1-27-19(26)12-4-2-11(3-5-12)10-15(20)17-23-24-18(28-17)16(25)22-14-8-6-13(21)7-9-14/h2-10H,1H3,(H,22,25)/b15-10-
InChIKeyVUIOMRUMFNSMDU-GDNBJRDFSA-N
MW417.85 g/mol
LogP4.45
Rot. Bonds5

About methyl 4-[(Z)-2-chloro-2-[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]ethenyl]benzoate

methyl 4-[(Z)-2-chloro-2-[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]ethenyl]benzoate (PubChem CID 31760914) has the molecular formula C19H13ClFN3O3S and a molecular weight of 417.85 g/mol. Its IUPAC name is methyl 4-[(Z)-2-chloro-2-[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-2-chloro-2-[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]ethenyl]benzoate
PubChem CID31760914
Molecular FormulaC19H13ClFN3O3S
Molecular Weight417.85 g/mol
Exact Mass417.04
IUPAC Namemethyl 4-[(Z)-2-chloro-2-[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]ethenyl]benzoate
SMILESCOC(=O)c1ccc(/C=C(\Cl)c2nnc(C(=O)Nc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C19H13ClFN3O3S/c1-27-19(26)12-4-2-11(3-5-12)10-15(20)17-23-24-18(28-17)16(25)22-14-8-6-13(21)7-9-14/h2-10H,1H3,(H,22,25)/b15-10-
InChIKeyVUIOMRUMFNSMDU-GDNBJRDFSA-N
XLogP4.45
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(Z)-2-chloro-2-[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]ethenyl]benzoate with MolForge

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Related Compounds

5-[(Z)-1-chloro-2-(4-prop-2-enoxyphenyl)ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 31761237
5-[(Z)-1-chloro-2-[4-(1,2,4-triazol-1-yl)phenyl]ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 55545165
5-[(Z)-1-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 33484728
5-[(Z)-1-chloro-2-[3-(trifluoromethyl)phenyl]ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 55545026
methyl 4-[[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]benzoate
CID 53100043
5-[(Z)-1-chloro-2-(3,4-difluorophenyl)ethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 33477936
5-[(E)-1-chloro-2-(4-propan-2-ylphenyl)ethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 47019876
5-[(Z)-1-chloro-2-[4-(difluoromethoxy)phenyl]ethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 24632938
5-[(Z)-1-chloro-2-(4-prop-2-enoxyphenyl)ethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 33484880
5-[(Z)-1-chloro-2-(3-methoxyphenyl)ethenyl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 18272540
methyl 4-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate
CID 44999647
methyl 4-[(4-fluorophenyl)carbamoylamino]benzoate
CID 2402760

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-2-chloro-2-[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]ethenyl]benzoate?
The IUPAC name of methyl 4-[(Z)-2-chloro-2-[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]ethenyl]benzoate (CID 31760914) is methyl 4-[(Z)-2-chloro-2-[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]ethenyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-2-chloro-2-[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]ethenyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-2-chloro-2-[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]ethenyl]benzoate is COC(=O)c1ccc(/C=C(\Cl)c2nnc(C(=O)Nc3ccc(F)cc3)s2)cc1.
What is the InChIKey of methyl 4-[(Z)-2-chloro-2-[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]ethenyl]benzoate?
The InChIKey is VUIOMRUMFNSMDU-GDNBJRDFSA-N. The full InChI is InChI=1S/C19H13ClFN3O3S/c1-27-19(26)12-4-2-11(3-5-12)10-15(20)17-23-24-18(28-17)16(25)22-14-8-6-13(21)7-9-14/h2-10H,1H3,(H,22,25)/b15-10-.
What are the key properties of methyl 4-[(Z)-2-chloro-2-[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]ethenyl]benzoate?
methyl 4-[(Z)-2-chloro-2-[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]ethenyl]benzoate has a molecular weight of 417.85 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-2-chloro-2-[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]ethenyl]benzoate is sourced from PubChem (CID 31760914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).