2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(5-methyl-1,3-benzothiazol-2-yl)acetamide

C20H15ClN4OS2 — CID 57329011

IUPAC2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(5-methyl-1,3-benzothiazol-2-yl)acetamide
SMILESCc1ccc2sc(NC(=O)CSc3nccnc3-c3ccccc3Cl)nc2c1
InChIInChI=1S/C20H15ClN4OS2/c1-12-6-7-16-15(10-12)24-20(28-16)25-17(26)11-27-19-18(22-8-9-23-19)13-4-2-3-5-14(13)21/h2-10H,11H2,1H3,(H,24,25,26)
InChIKeyPPWLAMMCISQETO-UHFFFAOYSA-N
MW426.95 g/mol
LogP5.45
Rot. Bonds5

About 2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(5-methyl-1,3-benzothiazol-2-yl)acetamide

2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(5-methyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 57329011) has the molecular formula C20H15ClN4OS2 and a molecular weight of 426.95 g/mol. Its IUPAC name is 2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(5-methyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(5-methyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID57329011
Molecular FormulaC20H15ClN4OS2
Molecular Weight426.95 g/mol
Exact Mass426.04
IUPAC Name2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(5-methyl-1,3-benzothiazol-2-yl)acetamide
SMILESCc1ccc2sc(NC(=O)CSc3nccnc3-c3ccccc3Cl)nc2c1
InChIInChI=1S/C20H15ClN4OS2/c1-12-6-7-16-15(10-12)24-20(28-16)25-17(26)11-27-19-18(22-8-9-23-19)13-4-2-3-5-14(13)21/h2-10H,11H2,1H3,(H,24,25,26)
InChIKeyPPWLAMMCISQETO-UHFFFAOYSA-N
XLogP5.45
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.95
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(5-methyl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(5-methyl-1,3-benzothiazol-2-yl)acetamide (CID 57329011) is 2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(5-methyl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(5-methyl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(5-methyl-1,3-benzothiazol-2-yl)acetamide is Cc1ccc2sc(NC(=O)CSc3nccnc3-c3ccccc3Cl)nc2c1.
What is the InChIKey of 2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(5-methyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is PPWLAMMCISQETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4OS2/c1-12-6-7-16-15(10-12)24-20(28-16)25-17(26)11-27-19-18(22-8-9-23-19)13-4-2-3-5-14(13)21/h2-10H,11H2,1H3,(H,24,25,26).
What are the key properties of 2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(5-methyl-1,3-benzothiazol-2-yl)acetamide?
2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(5-methyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 426.95 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(5-methyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 57329011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).