[4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-chloro-6-methoxyphenyl] 4-fluorobenzoate

C20H17ClFN3O5S — CID 92702963

IUPAC[4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-chloro-6-methoxyphenyl] 4-fluorobenzoate
SMILESCOc1cc([C@H]2SC(NC(C)=O)=NN2C(C)=O)cc(Cl)c1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C20H17ClFN3O5S/c1-10(26)23-20-24-25(11(2)27)18(31-20)13-8-15(21)17(16(9-13)29-3)30-19(28)12-4-6-14(22)7-5-12/h4-9,18H,1-3H3,(H,23,24,26)/t18-/m1/s1
InChIKeyRFEDHRAYJVYMAE-GOSISDBHSA-N
MW465.89 g/mol
LogP3.71
Rot. Bonds4

About [4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-chloro-6-methoxyphenyl] 4-fluorobenzoate

[4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-chloro-6-methoxyphenyl] 4-fluorobenzoate (PubChem CID 92702963) has the molecular formula C20H17ClFN3O5S and a molecular weight of 465.89 g/mol. Its IUPAC name is [4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-chloro-6-methoxyphenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-chloro-6-methoxyphenyl] 4-fluorobenzoate
PubChem CID92702963
Molecular FormulaC20H17ClFN3O5S
Molecular Weight465.89 g/mol
Exact Mass465.06
IUPAC Name[4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-chloro-6-methoxyphenyl] 4-fluorobenzoate
SMILESCOc1cc([C@H]2SC(NC(C)=O)=NN2C(C)=O)cc(Cl)c1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C20H17ClFN3O5S/c1-10(26)23-20-24-25(11(2)27)18(31-20)13-8-15(21)17(16(9-13)29-3)30-19(28)12-4-6-14(22)7-5-12/h4-9,18H,1-3H3,(H,23,24,26)/t18-/m1/s1
InChIKeyRFEDHRAYJVYMAE-GOSISDBHSA-N
XLogP3.71
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.89
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-acetyl-2-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 23613314
[4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)-2-chlorophenyl] 4-methylbenzoate
CID 23613378
N-[(2R)-3-acetyl-2-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702851
N-[(2S)-3-acetyl-2-[3-chloro-5-methoxy-4-(2-phenoxyethoxy)phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702792
N-[(2S)-3-acetyl-2-[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702888
N-[(2R)-3-acetyl-2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702843
N-[(2R)-3-acetyl-2-(5-bromo-2-methoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92703057
[4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenyl] acetate
CID 2872018
N-[3-acetyl-2-[5-(4-fluorophenyl)furan-2-yl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 23613304
N-[(2S)-3-acetyl-2-[3-chloro-4-(2-phenoxyethoxy)phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702985
[4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-chlorophenyl] 4-methylbenzenesulfonate
CID 92703006
N-[(2S)-3-acetyl-2-[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92703046

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-chloro-6-methoxyphenyl] 4-fluorobenzoate?
The IUPAC name of [4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-chloro-6-methoxyphenyl] 4-fluorobenzoate (CID 92702963) is [4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-chloro-6-methoxyphenyl] 4-fluorobenzoate.
What is the SMILES notation for [4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-chloro-6-methoxyphenyl] 4-fluorobenzoate?
The canonical SMILES for [4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-chloro-6-methoxyphenyl] 4-fluorobenzoate is COc1cc([C@H]2SC(NC(C)=O)=NN2C(C)=O)cc(Cl)c1OC(=O)c1ccc(F)cc1.
What is the InChIKey of [4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-chloro-6-methoxyphenyl] 4-fluorobenzoate?
The InChIKey is RFEDHRAYJVYMAE-GOSISDBHSA-N. The full InChI is InChI=1S/C20H17ClFN3O5S/c1-10(26)23-20-24-25(11(2)27)18(31-20)13-8-15(21)17(16(9-13)29-3)30-19(28)12-4-6-14(22)7-5-12/h4-9,18H,1-3H3,(H,23,24,26)/t18-/m1/s1.
What are the key properties of [4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-chloro-6-methoxyphenyl] 4-fluorobenzoate?
[4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-chloro-6-methoxyphenyl] 4-fluorobenzoate has a molecular weight of 465.89 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-chloro-6-methoxyphenyl] 4-fluorobenzoate is sourced from PubChem (CID 92702963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).