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

C18H16ClN3O3S2 — CID 1400297

IUPAC2-(4-chlorophenyl)sulfanyl-N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOc1ccc(-c2nnc(NC(=O)CSc3ccc(Cl)cc3)s2)cc1OC
InChIInChI=1S/C18H16ClN3O3S2/c1-24-14-8-3-11(9-15(14)25-2)17-21-22-18(27-17)20-16(23)10-26-13-6-4-12(19)5-7-13/h3-9H,10H2,1-2H3,(H,20,22,23)
InChIKeyPICFOKABGFONDJ-UHFFFAOYSA-N
MW421.93 g/mol
LogP4.61
Rot. Bonds7

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

2-(4-chlorophenyl)sulfanyl-N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 1400297) has the molecular formula C18H16ClN3O3S2 and a molecular weight of 421.93 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID1400297
Molecular FormulaC18H16ClN3O3S2
Molecular Weight421.93 g/mol
Exact Mass421.03
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOc1ccc(-c2nnc(NC(=O)CSc3ccc(Cl)cc3)s2)cc1OC
InChIInChI=1S/C18H16ClN3O3S2/c1-24-14-8-3-11(9-15(14)25-2)17-21-22-18(27-17)20-16(23)10-26-13-6-4-12(19)5-7-13/h3-9H,10H2,1-2H3,(H,20,22,23)
InChIKeyPICFOKABGFONDJ-UHFFFAOYSA-N
XLogP4.61
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(4-chlorophenyl)sulfanyl-N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 1400297) is 2-(4-chlorophenyl)sulfanyl-N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide is COc1ccc(-c2nnc(NC(=O)CSc3ccc(Cl)cc3)s2)cc1OC.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is PICFOKABGFONDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3S2/c1-24-14-8-3-11(9-15(14)25-2)17-21-22-18(27-17)20-16(23)10-26-13-6-4-12(19)5-7-13/h3-9H,10H2,1-2H3,(H,20,22,23).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide?
2-(4-chlorophenyl)sulfanyl-N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 421.93 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 1400297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).