methyl 2-[(2E)-2-(1,3-benzothiazol-2-ylimino)hydrazinyl]benzoate

C15H12N4O2S — CID 5367108

IUPACmethyl 2-[(2E)-2-(1,3-benzothiazol-2-ylimino)hydrazinyl]benzoate
SMILESCOC(=O)c1ccccc1N/N=N/c1nc2ccccc2s1
InChIInChI=1S/C15H12N4O2S/c1-21-14(20)10-6-2-3-7-11(10)17-19-18-15-16-12-8-4-5-9-13(12)22-15/h2-9H,1H3,(H,16,17,18)
InChIKeyLSWMWIPKMDUHFI-UHFFFAOYSA-N
MW312.35 g/mol
LogP4.19
Rot. Bonds4

About methyl 2-[(2E)-2-(1,3-benzothiazol-2-ylimino)hydrazinyl]benzoate

methyl 2-[(2E)-2-(1,3-benzothiazol-2-ylimino)hydrazinyl]benzoate (PubChem CID 5367108) has the molecular formula C15H12N4O2S and a molecular weight of 312.35 g/mol. Its IUPAC name is methyl 2-[(2E)-2-(1,3-benzothiazol-2-ylimino)hydrazinyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2E)-2-(1,3-benzothiazol-2-ylimino)hydrazinyl]benzoate
PubChem CID5367108
Molecular FormulaC15H12N4O2S
Molecular Weight312.35 g/mol
Exact Mass312.07
IUPAC Namemethyl 2-[(2E)-2-(1,3-benzothiazol-2-ylimino)hydrazinyl]benzoate
SMILESCOC(=O)c1ccccc1N/N=N/c1nc2ccccc2s1
InChIInChI=1S/C15H12N4O2S/c1-21-14(20)10-6-2-3-7-11(10)17-19-18-15-16-12-8-4-5-9-13(12)22-15/h2-9H,1H3,(H,16,17,18)
InChIKeyLSWMWIPKMDUHFI-UHFFFAOYSA-N
XLogP4.19
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-(2-methylsulfonylphenyl)iminohydrazinyl]benzoate
CID 100975507
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[(E)-1,3-benzothiazol-2-yldiazenyl]thiourea
CID 19154564
methyl 4-(1,3-benzothiazol-2-yl)-1H-pyrrole-3-carboxylate
CID 137195283
methyl 2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]amino]benzoate
CID 29140010
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CID 177407947
ethyl 2-[[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]amino]benzoate
CID 7768304
methyl 2-[[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate
CID 9389168
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-hydrazinylbenzoate;hydrochloride
CID 71758151
methyl 2-(methylamino)benzoate;hydrochloride
CID 141440626
4-(1,3-benzothiazol-2-yldiazenyl)-2-methylnaphthalene-1,3-diol
CID 135436607

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2E)-2-(1,3-benzothiazol-2-ylimino)hydrazinyl]benzoate?
The IUPAC name of methyl 2-[(2E)-2-(1,3-benzothiazol-2-ylimino)hydrazinyl]benzoate (CID 5367108) is methyl 2-[(2E)-2-(1,3-benzothiazol-2-ylimino)hydrazinyl]benzoate.
What is the SMILES notation for methyl 2-[(2E)-2-(1,3-benzothiazol-2-ylimino)hydrazinyl]benzoate?
The canonical SMILES for methyl 2-[(2E)-2-(1,3-benzothiazol-2-ylimino)hydrazinyl]benzoate is COC(=O)c1ccccc1N/N=N/c1nc2ccccc2s1.
What is the InChIKey of methyl 2-[(2E)-2-(1,3-benzothiazol-2-ylimino)hydrazinyl]benzoate?
The InChIKey is LSWMWIPKMDUHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2S/c1-21-14(20)10-6-2-3-7-11(10)17-19-18-15-16-12-8-4-5-9-13(12)22-15/h2-9H,1H3,(H,16,17,18).
What are the key properties of methyl 2-[(2E)-2-(1,3-benzothiazol-2-ylimino)hydrazinyl]benzoate?
methyl 2-[(2E)-2-(1,3-benzothiazol-2-ylimino)hydrazinyl]benzoate has a molecular weight of 312.35 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2E)-2-(1,3-benzothiazol-2-ylimino)hydrazinyl]benzoate is sourced from PubChem (CID 5367108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).