N-[(E)-[1-[2-(2-methoxy-4-methylphenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine

C22H22N4O2S — CID 6891766

IUPACN-[(E)-[1-[2-(2-methoxy-4-methylphenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine
SMILESCOc1cc(C)ccc1OCCn1cccc1/C=N/Nc1nc2ccccc2s1
InChIInChI=1S/C22H22N4O2S/c1-16-9-10-19(20(14-16)27-2)28-13-12-26-11-5-6-17(26)15-23-25-22-24-18-7-3-4-8-21(18)29-22/h3-11,14-15H,12-13H2,1-2H3,(H,24,25)/b23-15+
InChIKeyXTGCREBGOLBICR-HZHRSRAPSA-N
MW406.51 g/mol
LogP4.94
Rot. Bonds8

About N-[(E)-[1-[2-(2-methoxy-4-methylphenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine

N-[(E)-[1-[2-(2-methoxy-4-methylphenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine (PubChem CID 6891766) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is N-[(E)-[1-[2-(2-methoxy-4-methylphenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-[1-[2-(2-methoxy-4-methylphenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine
PubChem CID6891766
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC NameN-[(E)-[1-[2-(2-methoxy-4-methylphenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine
SMILESCOc1cc(C)ccc1OCCn1cccc1/C=N/Nc1nc2ccccc2s1
InChIInChI=1S/C22H22N4O2S/c1-16-9-10-19(20(14-16)27-2)28-13-12-26-11-5-6-17(26)15-23-25-22-24-18-7-3-4-8-21(18)29-22/h3-11,14-15H,12-13H2,1-2H3,(H,24,25)/b23-15+
InChIKeyXTGCREBGOLBICR-HZHRSRAPSA-N
XLogP4.94
TPSA60.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', '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-{(E)-[2-(1,3-benzothiazol-2-yl)hydrazinylidene]methyl}-2-methoxyphenol
CID 135576406
N-[(E)-1-[4-[2-(dimethylamino)ethoxy]-2-pyridinyl]ethylideneamino]-1,3-benzothiazol-2-amine
CID 122463258
6-(2-methoxyethoxy)-N-[(E)-1-pyridin-2-ylethylideneamino]-1,3-benzothiazol-2-amine
CID 122463269
N-[(2,3-dimethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 239788
2-[(2E)-2-{[1-(3-phenoxypropyl)-1H-pyrrol-2-yl]methylidene}hydrazinyl]-1,3-benzothiazole
CID 6867774
2-[(2E)-2-({1-[2-(3-methylphenoxy)ethyl]-1H-pyrrol-2-yl}methylidene)hydrazinyl]-1,3-benzothiazole
CID 6891712
2-[(2E)-2-{[1-(2-phenoxyethyl)-1H-pyrrol-2-yl]methylidene}hydrazinyl]-1,3-benzothiazole
CID 6891732
2-[(2E)-2-({1-[2-(2-chlorophenoxy)ethyl]-1H-pyrrol-2-yl}methylidene)hydrazinyl]-1,3-benzothiazole
CID 6891819
1,3-Benzodioxole-5-carbaldehyde 1,3-benzothiazol-2-ylhydrazone
CID 9561228
(E)-5-((2-(Benzo[d]thiazol-2-yl)hydrazono)methyl)-2-methoxyphenol
CID 9642984
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-amine
CID 162644666
2-[(2E)-2-(3,4,5-trimethoxybenzylidene)hydrazinyl]-1,3-benzothiazole
CID 9584001

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-[2-(2-methoxy-4-methylphenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(E)-[1-[2-(2-methoxy-4-methylphenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine (CID 6891766) is N-[(E)-[1-[2-(2-methoxy-4-methylphenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(E)-[1-[2-(2-methoxy-4-methylphenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(E)-[1-[2-(2-methoxy-4-methylphenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine is COc1cc(C)ccc1OCCn1cccc1/C=N/Nc1nc2ccccc2s1.
What is the InChIKey of N-[(E)-[1-[2-(2-methoxy-4-methylphenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine?
The InChIKey is XTGCREBGOLBICR-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-16-9-10-19(20(14-16)27-2)28-13-12-26-11-5-6-17(26)15-23-25-22-24-18-7-3-4-8-21(18)29-22/h3-11,14-15H,12-13H2,1-2H3,(H,24,25)/b23-15+.
What are the key properties of N-[(E)-[1-[2-(2-methoxy-4-methylphenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine?
N-[(E)-[1-[2-(2-methoxy-4-methylphenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine has a molecular weight of 406.51 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-[2-(2-methoxy-4-methylphenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 6891766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).