2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]acetamide

C20H22N4OS2 — CID 6871208

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]acetamide
SMILESCCN(CC)c1ccc(/C=N/NC(=O)CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H22N4OS2/c1-3-24(4-2)16-11-9-15(10-12-16)13-21-23-19(25)14-26-20-22-17-7-5-6-8-18(17)27-20/h5-13H,3-4,14H2,1-2H3,(H,23,25)/b21-13+
InChIKeyOGCPTZKUWWZJLD-FYJGNVAPSA-N
MW398.56 g/mol
LogP4.38
Rot. Bonds8

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]acetamide (PubChem CID 6871208) has the molecular formula C20H22N4OS2 and a molecular weight of 398.56 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]acetamide
PubChem CID6871208
Molecular FormulaC20H22N4OS2
Molecular Weight398.56 g/mol
Exact Mass398.12
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]acetamide
SMILESCCN(CC)c1ccc(/C=N/NC(=O)CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H22N4OS2/c1-3-24(4-2)16-11-9-15(10-12-16)13-21-23-19(25)14-26-20-22-17-7-5-6-8-18(17)27-20/h5-13H,3-4,14H2,1-2H3,(H,23,25)/b21-13+
InChIKeyOGCPTZKUWWZJLD-FYJGNVAPSA-N
XLogP4.38
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.56
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_anil_di_alk(35)', 'substructure': 'N/A'}, {'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)-[4-(diethylamino)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]acetamide (CID 6871208) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]acetamide is CCN(CC)c1ccc(/C=N/NC(=O)CSc2nc3ccccc3s2)cc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]acetamide?
The InChIKey is OGCPTZKUWWZJLD-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H22N4OS2/c1-3-24(4-2)16-11-9-15(10-12-16)13-21-23-19(25)14-26-20-22-17-7-5-6-8-18(17)27-20/h5-13H,3-4,14H2,1-2H3,(H,23,25)/b21-13+.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]acetamide has a molecular weight of 398.56 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 6871208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).