2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-pyridin-4-ylethylideneamino]acetamide

C16H14N4OS2 — CID 5400067

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-pyridin-4-ylethylideneamino]acetamide
SMILESC/C(=N/NC(=O)CSc1nc2ccccc2s1)c1ccncc1
InChIInChI=1S/C16H14N4OS2/c1-11(12-6-8-17-9-7-12)19-20-15(21)10-22-16-18-13-4-2-3-5-14(13)23-16/h2-9H,10H2,1H3,(H,20,21)/b19-11-
InChIKeyFQZAFUVFOTXXNQ-ODLFYWEKSA-N
MW342.45 g/mol
LogP3.32
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-pyridin-4-ylethylideneamino]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-pyridin-4-ylethylideneamino]acetamide (PubChem CID 5400067) has the molecular formula C16H14N4OS2 and a molecular weight of 342.45 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-pyridin-4-ylethylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-pyridin-4-ylethylideneamino]acetamide
PubChem CID5400067
Molecular FormulaC16H14N4OS2
Molecular Weight342.45 g/mol
Exact Mass342.06
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-pyridin-4-ylethylideneamino]acetamide
SMILESC/C(=N/NC(=O)CSc1nc2ccccc2s1)c1ccncc1
InChIInChI=1S/C16H14N4OS2/c1-11(12-6-8-17-9-7-12)19-20-15(21)10-22-16-18-13-4-2-3-5-14(13)23-16/h2-9H,10H2,1H3,(H,20,21)/b19-11-
InChIKeyFQZAFUVFOTXXNQ-ODLFYWEKSA-N
XLogP3.32
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

Acetic acid, (2-benzothiazolylthio)-, (phenylmethylene)hydrazide
CID 5334879
4-(1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide
CID 2119428
2-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(1E)-1-(pyridin-3-yl)ethylidene]acetohydrazide
CID 9615762
(E)-N'-((1H-indol-3-yl)methylene)-2-(pyridin-2-ylthio)acetohydrazide
CID 135439639
2-Pyridin-4-yl-1,3-benzothiazole
CID 236319
N-[3-(1,3-benzothiazol-2-yl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
CID 1867212
N-[(E)-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methylideneamino]pyridine-4-carboxamide
CID 145992092
N-[(E)-(5-ethyl-2-pyridinyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 162671557
2-(1,3-Benzothiazol-2-ylthio)-N'-(3-(2-nitro-PH)-2-propenylidene)acetohydrazide
CID 6866750
2-(1,3-Benzothiazol-2-ylthio)-N'-((5-methyl-2-thienyl)methylene)acetohydrazide
CID 6886981
2-(1,3-benzothiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate
CID 127028137
2-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(E)-1H-indol-3-ylmethylidene]acetohydrazide
CID 135419987

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-pyridin-4-ylethylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-pyridin-4-ylethylideneamino]acetamide (CID 5400067) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-pyridin-4-ylethylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-pyridin-4-ylethylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-pyridin-4-ylethylideneamino]acetamide is C/C(=N/NC(=O)CSc1nc2ccccc2s1)c1ccncc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-pyridin-4-ylethylideneamino]acetamide?
The InChIKey is FQZAFUVFOTXXNQ-ODLFYWEKSA-N. The full InChI is InChI=1S/C16H14N4OS2/c1-11(12-6-8-17-9-7-12)19-20-15(21)10-22-16-18-13-4-2-3-5-14(13)23-16/h2-9H,10H2,1H3,(H,20,21)/b19-11-.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-pyridin-4-ylethylideneamino]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-pyridin-4-ylethylideneamino]acetamide has a molecular weight of 342.45 g/mol, XLogP of 3.32, 5 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-[(Z)-1-pyridin-4-ylethylideneamino]acetamide is sourced from PubChem (CID 5400067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).