methyl 3-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-N-(1-chloroethenyl)but-2-enimidate

C20H22ClFN4O2S — CID 90747981

IUPACmethyl 3-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-N-(1-chloroethenyl)but-2-enimidate
SMILESC=C(Cl)N=C(C=C(C)c1nnc(N(CCCC)C(=O)c2ccccc2F)s1)OC
InChIInChI=1S/C20H22ClFN4O2S/c1-5-6-11-26(19(27)15-9-7-8-10-16(15)22)20-25-24-18(29-20)13(2)12-17(28-4)23-14(3)21/h7-10,12H,3,5-6,11H2,1-2,4H3
InChIKeyYMRIOQSAXFCPPX-UHFFFAOYSA-N
MW436.94 g/mol
LogP5.28
Rot. Bonds8

About methyl 3-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-N-(1-chloroethenyl)but-2-enimidate

methyl 3-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-N-(1-chloroethenyl)but-2-enimidate (PubChem CID 90747981) has the molecular formula C20H22ClFN4O2S and a molecular weight of 436.94 g/mol. Its IUPAC name is methyl 3-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-N-(1-chloroethenyl)but-2-enimidate.

Molecular Properties

Compound Namemethyl 3-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-N-(1-chloroethenyl)but-2-enimidate
PubChem CID90747981
Molecular FormulaC20H22ClFN4O2S
Molecular Weight436.94 g/mol
Exact Mass436.11
IUPAC Namemethyl 3-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-N-(1-chloroethenyl)but-2-enimidate
SMILESC=C(Cl)N=C(C=C(C)c1nnc(N(CCCC)C(=O)c2ccccc2F)s1)OC
InChIInChI=1S/C20H22ClFN4O2S/c1-5-6-11-26(19(27)15-9-7-8-10-16(15)22)20-25-24-18(29-20)13(2)12-17(28-4)23-14(3)21/h7-10,12H,3,5-6,11H2,1-2,4H3
InChIKeyYMRIOQSAXFCPPX-UHFFFAOYSA-N
XLogP5.28
TPSA67.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.94
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-N-(1-chloroethenyl)but-2-enimidate?
The IUPAC name of methyl 3-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-N-(1-chloroethenyl)but-2-enimidate (CID 90747981) is methyl 3-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-N-(1-chloroethenyl)but-2-enimidate.
What is the SMILES notation for methyl 3-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-N-(1-chloroethenyl)but-2-enimidate?
The canonical SMILES for methyl 3-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-N-(1-chloroethenyl)but-2-enimidate is C=C(Cl)N=C(C=C(C)c1nnc(N(CCCC)C(=O)c2ccccc2F)s1)OC.
What is the InChIKey of methyl 3-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-N-(1-chloroethenyl)but-2-enimidate?
The InChIKey is YMRIOQSAXFCPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4O2S/c1-5-6-11-26(19(27)15-9-7-8-10-16(15)22)20-25-24-18(29-20)13(2)12-17(28-4)23-14(3)21/h7-10,12H,3,5-6,11H2,1-2,4H3.
What are the key properties of methyl 3-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-N-(1-chloroethenyl)but-2-enimidate?
methyl 3-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-N-(1-chloroethenyl)but-2-enimidate has a molecular weight of 436.94 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-N-(1-chloroethenyl)but-2-enimidate is sourced from PubChem (CID 90747981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).