2-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoate

C17H12N3O3S2- — CID 6863562

IUPAC2-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoate
SMILESO=C(CSc1nc2ccccc2s1)N/N=C/c1ccccc1C(=O)[O-]
InChIInChI=1S/C17H13N3O3S2/c21-15(10-24-17-19-13-7-3-4-8-14(13)25-17)20-18-9-11-5-1-2-6-12(11)16(22)23/h1-9H,10H2,(H,20,21)(H,22,23)/p-1/b18-9+
InChIKeyJHJSSQFJTFBLCX-GIJQJNRQSA-M
MW370.44 g/mol
LogP1.90
Rot. Bonds6

About 2-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoate

2-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoate (PubChem CID 6863562) has the molecular formula C17H12N3O3S2- and a molecular weight of 370.44 g/mol. Its IUPAC name is 2-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Name2-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoate
PubChem CID6863562
Molecular FormulaC17H12N3O3S2-
Molecular Weight370.44 g/mol
Exact Mass370.03
IUPAC Name2-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoate
SMILESO=C(CSc1nc2ccccc2s1)N/N=C/c1ccccc1C(=O)[O-]
InChIInChI=1S/C17H13N3O3S2/c21-15(10-24-17-19-13-7-3-4-8-14(13)25-17)20-18-9-11-5-1-2-6-12(11)16(22)23/h1-9H,10H2,(H,20,21)(H,22,23)/p-1/b18-9+
InChIKeyJHJSSQFJTFBLCX-GIJQJNRQSA-M
XLogP1.90
TPSA94.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 51.90
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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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide
CID 5340424
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6864675
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6886252
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
CID 136803625
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
CID 136842706
2-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 6996693
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]acetamide
CID 5438923
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
CID 5424329
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
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]acetamide
CID 135640948
4-[(Z)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoic acid
CID 5435376

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoate?
The IUPAC name of 2-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoate (CID 6863562) is 2-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoate.
What is the SMILES notation for 2-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoate?
The canonical SMILES for 2-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoate is O=C(CSc1nc2ccccc2s1)N/N=C/c1ccccc1C(=O)[O-].
What is the InChIKey of 2-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoate?
The InChIKey is JHJSSQFJTFBLCX-GIJQJNRQSA-M. The full InChI is InChI=1S/C17H13N3O3S2/c21-15(10-24-17-19-13-7-3-4-8-14(13)25-17)20-18-9-11-5-1-2-6-12(11)16(22)23/h1-9H,10H2,(H,20,21)(H,22,23)/p-1/b18-9+.
What are the key properties of 2-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoate?
2-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoate has a molecular weight of 370.44 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 6863562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).