[4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)-2-chlorophenyl] 4-methylbenzoate

C20H18ClN3O4S — CID 23613378

IUPAC[4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)-2-chlorophenyl] 4-methylbenzoate
SMILESCC(=O)NC1=NN(C(C)=O)C(c2ccc(OC(=O)c3ccc(C)cc3)c(Cl)c2)S1
InChIInChI=1S/C20H18ClN3O4S/c1-11-4-6-14(7-5-11)19(27)28-17-9-8-15(10-16(17)21)18-24(13(3)26)23-20(29-18)22-12(2)25/h4-10,18H,1-3H3,(H,22,23,25)
InChIKeyOYEUCPULHVEVMK-UHFFFAOYSA-N
MW431.90 g/mol
LogP3.87
Rot. Bonds3

About [4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)-2-chlorophenyl] 4-methylbenzoate

[4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)-2-chlorophenyl] 4-methylbenzoate (PubChem CID 23613378) has the molecular formula C20H18ClN3O4S and a molecular weight of 431.90 g/mol. Its IUPAC name is [4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)-2-chlorophenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)-2-chlorophenyl] 4-methylbenzoate
PubChem CID23613378
Molecular FormulaC20H18ClN3O4S
Molecular Weight431.90 g/mol
Exact Mass431.07
IUPAC Name[4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)-2-chlorophenyl] 4-methylbenzoate
SMILESCC(=O)NC1=NN(C(C)=O)C(c2ccc(OC(=O)c3ccc(C)cc3)c(Cl)c2)S1
InChIInChI=1S/C20H18ClN3O4S/c1-11-4-6-14(7-5-11)19(27)28-17-9-8-15(10-16(17)21)18-24(13(3)26)23-20(29-18)22-12(2)25/h4-10,18H,1-3H3,(H,22,23,25)
InChIKeyOYEUCPULHVEVMK-UHFFFAOYSA-N
XLogP3.87
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)-2-chlorophenyl] 4-methylbenzoate?
The IUPAC name of [4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)-2-chlorophenyl] 4-methylbenzoate (CID 23613378) is [4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)-2-chlorophenyl] 4-methylbenzoate.
What is the SMILES notation for [4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)-2-chlorophenyl] 4-methylbenzoate?
The canonical SMILES for [4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)-2-chlorophenyl] 4-methylbenzoate is CC(=O)NC1=NN(C(C)=O)C(c2ccc(OC(=O)c3ccc(C)cc3)c(Cl)c2)S1.
What is the InChIKey of [4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)-2-chlorophenyl] 4-methylbenzoate?
The InChIKey is OYEUCPULHVEVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4S/c1-11-4-6-14(7-5-11)19(27)28-17-9-8-15(10-16(17)21)18-24(13(3)26)23-20(29-18)22-12(2)25/h4-10,18H,1-3H3,(H,22,23,25).
What are the key properties of [4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)-2-chlorophenyl] 4-methylbenzoate?
[4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)-2-chlorophenyl] 4-methylbenzoate has a molecular weight of 431.90 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)-2-chlorophenyl] 4-methylbenzoate is sourced from PubChem (CID 23613378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).