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

C22H23N3O4S — CID 121304235

IUPAC2-[3-methoxy-4-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1ccc(/C=N/N=c2/sc3ccccc3n2C)c(OC)c1
InChIInChI=1S/C22H23N3O4S/c1-15(2)21(26)29-12-11-28-17-10-9-16(19(13-17)27-4)14-23-24-22-25(3)18-7-5-6-8-20(18)30-22/h5-10,13-14H,1,11-12H2,2-4H3/b23-14+,24-22+
InChIKeyQDGYRUPLMZYANK-WSBZWDBJSA-N
MW425.51 g/mol
LogP3.68
Rot. Bonds8

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

2-[3-methoxy-4-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 121304235) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-[3-methoxy-4-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[3-methoxy-4-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]ethyl 2-methylprop-2-enoate
PubChem CID121304235
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name2-[3-methoxy-4-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1ccc(/C=N/N=c2/sc3ccccc3n2C)c(OC)c1
InChIInChI=1S/C22H23N3O4S/c1-15(2)21(26)29-12-11-28-17-10-9-16(19(13-17)27-4)14-23-24-22-25(3)18-7-5-6-8-20(18)30-22/h5-10,13-14H,1,11-12H2,2-4H3/b23-14+,24-22+
InChIKeyQDGYRUPLMZYANK-WSBZWDBJSA-N
XLogP3.68
TPSA74.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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
4-methoxy-2-[(Z)-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 136680668
2-methoxy-6-[[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 2370611
2-methoxy-6-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 135852448
2,3-dimethoxy-6-[(Z)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]benzoate
CID 8973290
2-[2-methoxy-4-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]ethanol
CID 50990681
2-[(Z)-[(Z)-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-6-methoxyphenol
CID 136690376
2-[(E)-[(Z)-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-6-methoxyphenol
CID 135618876
2-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]benzoic acid
CID 6903912
N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine
CID 1345587
4-bromo-2-[(E)-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 135601226

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[3-methoxy-4-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]ethyl 2-methylprop-2-enoate (CID 121304235) is 2-[3-methoxy-4-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[3-methoxy-4-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[3-methoxy-4-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1ccc(/C=N/N=c2/sc3ccccc3n2C)c(OC)c1.
What is the InChIKey of 2-[3-methoxy-4-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]ethyl 2-methylprop-2-enoate?
The InChIKey is QDGYRUPLMZYANK-WSBZWDBJSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-15(2)21(26)29-12-11-28-17-10-9-16(19(13-17)27-4)14-23-24-22-25(3)18-7-5-6-8-20(18)30-22/h5-10,13-14H,1,11-12H2,2-4H3/b23-14+,24-22+.
What are the key properties of 2-[3-methoxy-4-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]ethyl 2-methylprop-2-enoate?
2-[3-methoxy-4-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 425.51 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-4-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 121304235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).