methyl 2-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxylate

C16H12N2O3S — CID 787707

IUPACmethyl 2-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(N=Cc3ccccc3O)sc2c1
InChIInChI=1S/C16H12N2O3S/c1-21-15(20)10-6-7-12-14(8-10)22-16(18-12)17-9-11-4-2-3-5-13(11)19/h2-9,19H,1H3
InChIKeyFWODQRWUWMRKQC-UHFFFAOYSA-N
MW312.35 g/mol
LogP3.54
Rot. Bonds3

About methyl 2-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxylate

methyl 2-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxylate (PubChem CID 787707) has the molecular formula C16H12N2O3S and a molecular weight of 312.35 g/mol. Its IUPAC name is methyl 2-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxylate
PubChem CID787707
Molecular FormulaC16H12N2O3S
Molecular Weight312.35 g/mol
Exact Mass312.06
IUPAC Namemethyl 2-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(N=Cc3ccccc3O)sc2c1
InChIInChI=1S/C16H12N2O3S/c1-21-15(20)10-6-7-12-14(8-10)22-16(18-12)17-9-11-4-2-3-5-13(11)19/h2-9,19H,1H3
InChIKeyFWODQRWUWMRKQC-UHFFFAOYSA-N
XLogP3.54
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-hydroxy-4-[[2-[(2-hydroxy-4-methoxycarbonylphenyl)methylideneamino]phenyl]iminomethyl]benzoate
CID 136744502
dimethyl 5-[(2-hydroxyphenyl)methylideneamino]benzene-1,3-dicarboxylate
CID 135595463
methyl 2-(naphthalene-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 4229260
methyl 2-(3-phenylprop-2-enoylamino)-1,3-benzothiazole-6-carboxylate
CID 4615368
methyl 2-(2-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate
CID 4118650
2-[(2-methyl-1,3-benzothiazol-6-yl)iminomethyl]phenol
CID 671061
(E)-N-(6-nitro-1,3-benzothiazol-2-yl)-1-[2-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]phenyl]methanimine
CID 71522068
2-(1,3-benzothiazol-2-yliminomethyl)-4-nitrophenol
CID 584602
methyl 2-(4-phenylsulfanylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 41085873
methyl 2-[(4-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128807
methyl phenazine-2-carboxylate
CID 617185
methyl 4-[(2,4-dihydroxyphenyl)methylideneamino]benzoate
CID 623233

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxylate (CID 787707) is methyl 2-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2nc(N=Cc3ccccc3O)sc2c1.
What is the InChIKey of methyl 2-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is FWODQRWUWMRKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3S/c1-21-15(20)10-6-7-12-14(8-10)22-16(18-12)17-9-11-4-2-3-5-13(11)19/h2-9,19H,1H3.
What are the key properties of methyl 2-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxylate?
methyl 2-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 312.35 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 787707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).