2-[(Z)-[(Z)-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-6-methoxyphenol

C18H19N3O3S — CID 136690376

IUPAC2-[(Z)-[(Z)-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-6-methoxyphenol
SMILESCCOc1ccc2c(c1)s/c(=N\N=C/c1cccc(OC)c1O)n2C
InChIInChI=1S/C18H19N3O3S/c1-4-24-13-8-9-14-16(10-13)25-18(21(14)2)20-19-11-12-6-5-7-15(23-3)17(12)22/h5-11,22H,4H2,1-3H3/b19-11-,20-18-
InChIKeyFJSQCVDTARAJHZ-VTGDJEONSA-N
MW357.44 g/mol
LogP3.29
Rot. Bonds5

About 2-[(Z)-[(Z)-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-6-methoxyphenol

2-[(Z)-[(Z)-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-6-methoxyphenol (PubChem CID 136690376) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 2-[(Z)-[(Z)-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[(Z)-[(Z)-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-6-methoxyphenol
PubChem CID136690376
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name2-[(Z)-[(Z)-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-6-methoxyphenol
SMILESCCOc1ccc2c(c1)s/c(=N\N=C/c1cccc(OC)c1O)n2C
InChIInChI=1S/C18H19N3O3S/c1-4-24-13-8-9-14-16(10-13)25-18(21(14)2)20-19-11-12-6-5-7-15(23-3)17(12)22/h5-11,22H,4H2,1-3H3/b19-11-,20-18-
InChIKeyFJSQCVDTARAJHZ-VTGDJEONSA-N
XLogP3.29
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-[(E)-[(Z)-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-6-methoxyphenol
CID 135618876
2-methoxy-6-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 135852448
2-methoxy-6-[[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 2370611
(Z)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine
CID 6897805
(E)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine
CID 6898370
(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)hydrazine
CID 54058185
4-methoxy-2-[(Z)-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 136680668
2-[(3-ethoxyphenyl)methyliminomethyl]-6-methoxyphenol
CID 135657498
2-[(E)-[(E)-(2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]methyl]-6-methoxyphenol
CID 135473163
2-[3-methoxy-4-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 121304235
(E)-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
CID 2329553
2-[(2,5-diethoxyphenyl)iminomethyl]-6-ethoxyphenol
CID 135657460

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[(Z)-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-6-methoxyphenol?
The IUPAC name of 2-[(Z)-[(Z)-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-6-methoxyphenol (CID 136690376) is 2-[(Z)-[(Z)-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-6-methoxyphenol.
What is the SMILES notation for 2-[(Z)-[(Z)-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-6-methoxyphenol?
The canonical SMILES for 2-[(Z)-[(Z)-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-6-methoxyphenol is CCOc1ccc2c(c1)s/c(=N\N=C/c1cccc(OC)c1O)n2C.
What is the InChIKey of 2-[(Z)-[(Z)-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-6-methoxyphenol?
The InChIKey is FJSQCVDTARAJHZ-VTGDJEONSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-4-24-13-8-9-14-16(10-13)25-18(21(14)2)20-19-11-12-6-5-7-15(23-3)17(12)22/h5-11,22H,4H2,1-3H3/b19-11-,20-18-.
What are the key properties of 2-[(Z)-[(Z)-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-6-methoxyphenol?
2-[(Z)-[(Z)-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-6-methoxyphenol has a molecular weight of 357.44 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[(Z)-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-6-methoxyphenol is sourced from PubChem (CID 136690376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).