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

C19H18ClN3O3S2 — CID 1400629

IUPAC2-(4-chlorophenyl)sulfanyl-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOc1ccc(Cc2nnc(NC(=O)CSc3ccc(Cl)cc3)s2)cc1OC
InChIInChI=1S/C19H18ClN3O3S2/c1-25-15-8-3-12(9-16(15)26-2)10-18-22-23-19(28-18)21-17(24)11-27-14-6-4-13(20)5-7-14/h3-9H,10-11H2,1-2H3,(H,21,23,24)
InChIKeyWMIGXWGHAPRSGI-UHFFFAOYSA-N
MW435.96 g/mol
LogP4.53
Rot. Bonds8

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

2-(4-chlorophenyl)sulfanyl-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 1400629) has the molecular formula C19H18ClN3O3S2 and a molecular weight of 435.96 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID1400629
Molecular FormulaC19H18ClN3O3S2
Molecular Weight435.96 g/mol
Exact Mass435.05
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOc1ccc(Cc2nnc(NC(=O)CSc3ccc(Cl)cc3)s2)cc1OC
InChIInChI=1S/C19H18ClN3O3S2/c1-25-15-8-3-12(9-16(15)26-2)10-18-22-23-19(28-18)21-17(24)11-27-14-6-4-13(20)5-7-14/h3-9H,10-11H2,1-2H3,(H,21,23,24)
InChIKeyWMIGXWGHAPRSGI-UHFFFAOYSA-N
XLogP4.53
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 1400629) is 2-(4-chlorophenyl)sulfanyl-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide is COc1ccc(Cc2nnc(NC(=O)CSc3ccc(Cl)cc3)s2)cc1OC.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is WMIGXWGHAPRSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3S2/c1-25-15-8-3-12(9-16(15)26-2)10-18-22-23-19(28-18)21-17(24)11-27-14-6-4-13(20)5-7-14/h3-9H,10-11H2,1-2H3,(H,21,23,24).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-(4-chlorophenyl)sulfanyl-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 435.96 g/mol, XLogP of 4.53, 8 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)methyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 1400629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).