2-(4-chlorophenyl)sulfanyl-N-[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]acetamide

C19H18ClN3O2S2 — CID 2948912

IUPAC2-(4-chlorophenyl)sulfanyl-N-[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1cccc(C)c1OCc1nnc(NC(=O)CSc2ccc(Cl)cc2)s1
InChIInChI=1S/C19H18ClN3O2S2/c1-12-4-3-5-13(2)18(12)25-10-17-22-23-19(27-17)21-16(24)11-26-15-8-6-14(20)7-9-15/h3-9H,10-11H2,1-2H3,(H,21,23,24)
InChIKeyGWARILNLMAZHMZ-UHFFFAOYSA-N
MW419.96 g/mol
LogP5.12
Rot. Bonds7

About 2-(4-chlorophenyl)sulfanyl-N-[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]acetamide

2-(4-chlorophenyl)sulfanyl-N-[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 2948912) has the molecular formula C19H18ClN3O2S2 and a molecular weight of 419.96 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID2948912
Molecular FormulaC19H18ClN3O2S2
Molecular Weight419.96 g/mol
Exact Mass419.05
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1cccc(C)c1OCc1nnc(NC(=O)CSc2ccc(Cl)cc2)s1
InChIInChI=1S/C19H18ClN3O2S2/c1-12-4-3-5-13(2)18(12)25-10-17-22-23-19(27-17)21-16(24)11-26-15-8-6-14(20)7-9-15/h3-9H,10-11H2,1-2H3,(H,21,23,24)
InChIKeyGWARILNLMAZHMZ-UHFFFAOYSA-N
XLogP5.12
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.96
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 2948912) is 2-(4-chlorophenyl)sulfanyl-N-[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]acetamide is Cc1cccc(C)c1OCc1nnc(NC(=O)CSc2ccc(Cl)cc2)s1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is GWARILNLMAZHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S2/c1-12-4-3-5-13(2)18(12)25-10-17-22-23-19(27-17)21-16(24)11-26-15-8-6-14(20)7-9-15/h3-9H,10-11H2,1-2H3,(H,21,23,24).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-(4-chlorophenyl)sulfanyl-N-[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 419.96 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 2948912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).