2-[2-methoxy-4-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]ethanol

C18H19N3O3S — CID 50990681

IUPAC2-[2-methoxy-4-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]ethanol
SMILESCOc1cc(/C=N/N=c2/sc3ccccc3n2C)ccc1OCCO
InChIInChI=1S/C18H19N3O3S/c1-21-14-5-3-4-6-17(14)25-18(21)20-19-12-13-7-8-15(24-10-9-22)16(11-13)23-2/h3-8,11-12,22H,9-10H2,1-2H3/b19-12+,20-18+
InChIKeyJPUYDBAJMCNZRK-WMNPJARVSA-N
MW357.44 g/mol
LogP2.55
Rot. Bonds6

About 2-[2-methoxy-4-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]ethanol

2-[2-methoxy-4-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]ethanol (PubChem CID 50990681) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[2-methoxy-4-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]ethanol
PubChem CID50990681
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name2-[2-methoxy-4-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]ethanol
SMILESCOc1cc(/C=N/N=c2/sc3ccccc3n2C)ccc1OCCO
InChIInChI=1S/C18H19N3O3S/c1-21-14-5-3-4-6-17(14)25-18(21)20-19-12-13-7-8-15(24-10-9-22)16(11-13)23-2/h3-8,11-12,22H,9-10H2,1-2H3/b19-12+,20-18+
InChIKeyJPUYDBAJMCNZRK-WMNPJARVSA-N
XLogP2.55
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.55
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'}

Analyze 2-[2-methoxy-4-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine
CID 1345587
2-[2-ethoxy-4-[(E)-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]-1-piperidin-1-ylethanone
CID 16555935
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-[(Z)-1-(3,4-dimethoxyphenyl)propylideneamino]-3-methyl-1,3-benzothiazol-2-imine
CID 6536246
2,6-dibromo-4-[(E)-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 135615987
2,3-dimethoxy-6-[(Z)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]benzoate
CID 8973290
2,6-ditert-butyl-4-[(Z)-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 136758778
(Z)-3-methyl-N-[(Z)-pyridin-2-ylmethylideneamino]-1,3-benzothiazol-2-imine
CID 6904562
2-[3-methoxy-4-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 121304235
4-(2-hydroxyethoxy)-3-methoxybenzaldehyde
CID 3152712

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]ethanol?
The IUPAC name of 2-[2-methoxy-4-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]ethanol (CID 50990681) is 2-[2-methoxy-4-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]ethanol.
What is the SMILES notation for 2-[2-methoxy-4-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]ethanol?
The canonical SMILES for 2-[2-methoxy-4-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]ethanol is COc1cc(/C=N/N=c2/sc3ccccc3n2C)ccc1OCCO.
What is the InChIKey of 2-[2-methoxy-4-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]ethanol?
The InChIKey is JPUYDBAJMCNZRK-WMNPJARVSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-21-14-5-3-4-6-17(14)25-18(21)20-19-12-13-7-8-15(24-10-9-22)16(11-13)23-2/h3-8,11-12,22H,9-10H2,1-2H3/b19-12+,20-18+.
What are the key properties of 2-[2-methoxy-4-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]ethanol?
2-[2-methoxy-4-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]ethanol has a molecular weight of 357.44 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]ethanol is sourced from PubChem (CID 50990681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).