2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide

C19H15N5OS2 — CID 136842706

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
SMILESO=C(CSc1nc2ccccc2s1)N/N=C\c1cn[nH]c1-c1ccccc1
InChIInChI=1S/C19H15N5OS2/c25-17(12-26-19-22-15-8-4-5-9-16(15)27-19)23-20-10-14-11-21-24-18(14)13-6-2-1-3-7-13/h1-11H,12H2,(H,21,24)(H,23,25)/b20-10-
InChIKeySGKLPEIUZFXMIT-JMIUGGIZSA-N
MW393.50 g/mol
LogP3.93
Rot. Bonds6

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide (PubChem CID 136842706) has the molecular formula C19H15N5OS2 and a molecular weight of 393.50 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
PubChem CID136842706
Molecular FormulaC19H15N5OS2
Molecular Weight393.50 g/mol
Exact Mass393.07
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
SMILESO=C(CSc1nc2ccccc2s1)N/N=C\c1cn[nH]c1-c1ccccc1
InChIInChI=1S/C19H15N5OS2/c25-17(12-26-19-22-15-8-4-5-9-16(15)27-19)23-20-10-14-11-21-24-18(14)13-6-2-1-3-7-13/h1-11H,12H2,(H,21,24)(H,23,25)/b20-10-
InChIKeySGKLPEIUZFXMIT-JMIUGGIZSA-N
XLogP3.93
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 53.93
H-Bond Donors ≤ 52
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

2-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoate
CID 6863562
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide
CID 5340424
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(5-phenylfuran-2-yl)methylideneamino]acetamide
CID 4709951
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide
CID 6309102
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
CID 5424329
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6886252
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6864675
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
CID 136803625
4-[(Z)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoic acid
CID 5435376
2-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 6996693
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(furan-2-ylmethylideneamino)acetamide
CID 687735
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 6877463

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide (CID 136842706) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide is O=C(CSc1nc2ccccc2s1)N/N=C\c1cn[nH]c1-c1ccccc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide?
The InChIKey is SGKLPEIUZFXMIT-JMIUGGIZSA-N. The full InChI is InChI=1S/C19H15N5OS2/c25-17(12-26-19-22-15-8-4-5-9-16(15)27-19)23-20-10-14-11-21-24-18(14)13-6-2-1-3-7-13/h1-11H,12H2,(H,21,24)(H,23,25)/b20-10-.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide has a molecular weight of 393.50 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 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)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide is sourced from PubChem (CID 136842706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).