N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine

C23H21N3O2S — CID 1345587

IUPACN-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine
SMILESCOc1cc(C=NN=c2sc3ccccc3n2C)ccc1OCc1ccccc1
InChIInChI=1S/C23H21N3O2S/c1-26-19-10-6-7-11-22(19)29-23(26)25-24-15-18-12-13-20(21(14-18)27-2)28-16-17-8-4-3-5-9-17/h3-15H,16H2,1-2H3
InChIKeyACEDQDDQPDUYSB-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.76
Rot. Bonds6

About N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine

N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine (PubChem CID 1345587) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine.

Molecular Properties

Compound NameN-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine
PubChem CID1345587
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC NameN-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine
SMILESCOc1cc(C=NN=c2sc3ccccc3n2C)ccc1OCc1ccccc1
InChIInChI=1S/C23H21N3O2S/c1-26-19-10-6-7-11-22(19)29-23(26)25-24-15-18-12-13-20(21(14-18)27-2)28-16-17-8-4-3-5-9-17/h3-15H,16H2,1-2H3
InChIKeyACEDQDDQPDUYSB-UHFFFAOYSA-N
XLogP4.76
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-methoxy-4-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]ethanol
CID 50990681
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-[2-ethoxy-4-[(E)-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]-1-piperidin-1-ylethanone
CID 16555935
(Z)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine
CID 6897805
2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137239581
N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-methylmethanamine
CID 96885458
2,6-dibromo-4-[(E)-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 135615987
N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 3117869
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
3-methoxy-4-phenylmethoxybenzaldehyde
CID 161042191

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine?
The IUPAC name of N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine (CID 1345587) is N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine.
What is the SMILES notation for N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine?
The canonical SMILES for N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine is COc1cc(C=NN=c2sc3ccccc3n2C)ccc1OCc1ccccc1.
What is the InChIKey of N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine?
The InChIKey is ACEDQDDQPDUYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-26-19-10-6-7-11-22(19)29-23(26)25-24-15-18-12-13-20(21(14-18)27-2)28-16-17-8-4-3-5-9-17/h3-15H,16H2,1-2H3.
What are the key properties of N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine?
N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine has a molecular weight of 403.51 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine is sourced from PubChem (CID 1345587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).