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

C19H18ClN3O5S2 — CID 92703006

IUPAC[4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-chlorophenyl] 4-methylbenzenesulfonate
SMILESCC(=O)NC1=NN(C(C)=O)[C@@H](c2ccc(OS(=O)(=O)c3ccc(C)cc3)c(Cl)c2)S1
InChIInChI=1S/C19H18ClN3O5S2/c1-11-4-7-15(8-5-11)30(26,27)28-17-9-6-14(10-16(17)20)18-23(13(3)25)22-19(29-18)21-12(2)24/h4-10,18H,1-3H3,(H,21,22,24)/t18-/m1/s1
InChIKeyMDCJRQXJJITAHF-GOSISDBHSA-N
MW467.96 g/mol
LogP3.42
Rot. Bonds4

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

[4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-chlorophenyl] 4-methylbenzenesulfonate (PubChem CID 92703006) has the molecular formula C19H18ClN3O5S2 and a molecular weight of 467.96 g/mol. Its IUPAC name is [4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-chlorophenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-chlorophenyl] 4-methylbenzenesulfonate
PubChem CID92703006
Molecular FormulaC19H18ClN3O5S2
Molecular Weight467.96 g/mol
Exact Mass467.04
IUPAC Name[4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-chlorophenyl] 4-methylbenzenesulfonate
SMILESCC(=O)NC1=NN(C(C)=O)[C@@H](c2ccc(OS(=O)(=O)c3ccc(C)cc3)c(Cl)c2)S1
InChIInChI=1S/C19H18ClN3O5S2/c1-11-4-7-15(8-5-11)30(26,27)28-17-9-6-14(10-16(17)20)18-23(13(3)25)22-19(29-18)21-12(2)24/h4-10,18H,1-3H3,(H,21,22,24)/t18-/m1/s1
InChIKeyMDCJRQXJJITAHF-GOSISDBHSA-N
XLogP3.42
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.96
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)-2-chlorophenyl] 4-methylbenzoate
CID 23613378
N-[3-acetyl-2-[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 23613401
N-[3-acetyl-2-[3-bromo-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 23613389
N-[(2S)-3-acetyl-2-[3-chloro-4-(2-phenoxyethoxy)phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702985
N-[(2S)-3-acetyl-2-phenyl-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 684427
[4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenyl] acetate
CID 2872018
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-[(2S)-3-acetyl-2-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702804
N-[3-acetyl-2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 3474830
[4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenyl] 3-methylbenzoate
CID 23613351
N-[(2R)-3-acetyl-2-[4-[2-(3-methylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702802
N-[(2R)-3-acetyl-2-[2-[2-(4-chlorophenoxy)ethoxy]-5-methylphenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92703132

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-chlorophenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-chlorophenyl] 4-methylbenzenesulfonate (CID 92703006) is [4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-chlorophenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-chlorophenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-chlorophenyl] 4-methylbenzenesulfonate is CC(=O)NC1=NN(C(C)=O)[C@@H](c2ccc(OS(=O)(=O)c3ccc(C)cc3)c(Cl)c2)S1.
What is the InChIKey of [4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-chlorophenyl] 4-methylbenzenesulfonate?
The InChIKey is MDCJRQXJJITAHF-GOSISDBHSA-N. The full InChI is InChI=1S/C19H18ClN3O5S2/c1-11-4-7-15(8-5-11)30(26,27)28-17-9-6-14(10-16(17)20)18-23(13(3)25)22-19(29-18)21-12(2)24/h4-10,18H,1-3H3,(H,21,22,24)/t18-/m1/s1.
What are the key properties of [4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-chlorophenyl] 4-methylbenzenesulfonate?
[4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-chlorophenyl] 4-methylbenzenesulfonate has a molecular weight of 467.96 g/mol, XLogP of 3.42, 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-chlorophenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 92703006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).