2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide

C20H16ClN5OS2 — CID 46300729

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide
SMILESCc1c(/C=N/NC(=O)CSc2nc3ccccc3s2)c(Cl)nn1-c1ccccc1
InChIInChI=1S/C20H16ClN5OS2/c1-13-15(19(21)25-26(13)14-7-3-2-4-8-14)11-22-24-18(27)12-28-20-23-16-9-5-6-10-17(16)29-20/h2-11H,12H2,1H3,(H,24,27)/b22-11+
InChIKeyWZQFRWSXWZPQTM-SSDVNMTOSA-N
MW441.97 g/mol
LogP4.69
Rot. Bonds6

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide (PubChem CID 46300729) has the molecular formula C20H16ClN5OS2 and a molecular weight of 441.97 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide
PubChem CID46300729
Molecular FormulaC20H16ClN5OS2
Molecular Weight441.97 g/mol
Exact Mass441.05
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide
SMILESCc1c(/C=N/NC(=O)CSc2nc3ccccc3s2)c(Cl)nn1-c1ccccc1
InChIInChI=1S/C20H16ClN5OS2/c1-13-15(19(21)25-26(13)14-7-3-2-4-8-14)11-22-24-18(27)12-28-20-23-16-9-5-6-10-17(16)29-20/h2-11H,12H2,1H3,(H,24,27)/b22-11+
InChIKeyWZQFRWSXWZPQTM-SSDVNMTOSA-N
XLogP4.69
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.97
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide (CID 46300729) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide is Cc1c(/C=N/NC(=O)CSc2nc3ccccc3s2)c(Cl)nn1-c1ccccc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide?
The InChIKey is WZQFRWSXWZPQTM-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H16ClN5OS2/c1-13-15(19(21)25-26(13)14-7-3-2-4-8-14)11-22-24-18(27)12-28-20-23-16-9-5-6-10-17(16)29-20/h2-11H,12H2,1H3,(H,24,27)/b22-11+.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide has a molecular weight of 441.97 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide is sourced from PubChem (CID 46300729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).