2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-ethylcarbonimidoyl]-4-methylphenol

C17H17N3OS — CID 135673260

IUPAC2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-ethylcarbonimidoyl]-4-methylphenol
SMILESCC/C(=N\Nc1nc2ccccc2s1)c1cc(C)ccc1O
InChIInChI=1S/C17H17N3OS/c1-3-13(12-10-11(2)8-9-15(12)21)19-20-17-18-14-6-4-5-7-16(14)22-17/h4-10,21H,3H2,1-2H3,(H,18,20)/b19-13+
InChIKeyIRHZOSXLSSWYII-CPNJWEJPSA-N
MW311.41 g/mol
LogP4.54
Rot. Bonds4

About 2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-ethylcarbonimidoyl]-4-methylphenol

2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-ethylcarbonimidoyl]-4-methylphenol (PubChem CID 135673260) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-ethylcarbonimidoyl]-4-methylphenol.

Molecular Properties

Compound Name2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-ethylcarbonimidoyl]-4-methylphenol
PubChem CID135673260
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-ethylcarbonimidoyl]-4-methylphenol
SMILESCC/C(=N\Nc1nc2ccccc2s1)c1cc(C)ccc1O
InChIInChI=1S/C17H17N3OS/c1-3-13(12-10-11(2)8-9-15(12)21)19-20-17-18-14-6-4-5-7-16(14)22-17/h4-10,21H,3H2,1-2H3,(H,18,20)/b19-13+
InChIKeyIRHZOSXLSSWYII-CPNJWEJPSA-N
XLogP4.54
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[N-(1,3-benzothiazol-2-ylamino)-C-ethylcarbonimidoyl]phenol
CID 3270340
N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 9017119
ethyl 3-(1,3-benzothiazol-2-ylhydrazinylidene)butanoate
CID 71353880
N-[(E)-1-(2-aminophenyl)ethylideneamino]-1,3-benzothiazol-2-amine
CID 162655441
2-[(2E)-2-[1-(2-hydroxy-5-methylphenyl)propylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 135839960
N-[(Z)-1-(2,5-dihydroxyphenyl)propylideneamino]-6-methyl-2-(4-methylphenyl)quinoline-4-carboxamide
CID 135907322
N-[(Z)-4-phenylbutan-2-ylideneamino]-1,3-benzothiazol-2-amine
CID 9017097
2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzene-1,4-diol
CID 136601880
N-[(Z)-1-(2,5-difluorophenyl)ethylideneamino]-1,3-benzothiazol-2-amine
CID 9017093
2-[(Z)-N-(1,3-benzothiazol-2-ylamino)-C-(4-methylphenyl)carbonimidoyl]-3-hydroxyinden-1-one
CID 135472842
N-[(Z)-1-(3-fluorophenyl)ethylideneamino]-1,3-benzothiazol-2-amine
CID 29223445
2,5-dihydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 103687616

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-ethylcarbonimidoyl]-4-methylphenol?
The IUPAC name of 2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-ethylcarbonimidoyl]-4-methylphenol (CID 135673260) is 2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-ethylcarbonimidoyl]-4-methylphenol.
What is the SMILES notation for 2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-ethylcarbonimidoyl]-4-methylphenol?
The canonical SMILES for 2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-ethylcarbonimidoyl]-4-methylphenol is CC/C(=N\Nc1nc2ccccc2s1)c1cc(C)ccc1O.
What is the InChIKey of 2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-ethylcarbonimidoyl]-4-methylphenol?
The InChIKey is IRHZOSXLSSWYII-CPNJWEJPSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-3-13(12-10-11(2)8-9-15(12)21)19-20-17-18-14-6-4-5-7-16(14)22-17/h4-10,21H,3H2,1-2H3,(H,18,20)/b19-13+.
What are the key properties of 2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-ethylcarbonimidoyl]-4-methylphenol?
2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-ethylcarbonimidoyl]-4-methylphenol has a molecular weight of 311.41 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-ethylcarbonimidoyl]-4-methylphenol is sourced from PubChem (CID 135673260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).