2-(2,5-dimethylphenoxy)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]acetamide

C20H22N4O2S — CID 9217666

IUPAC2-(2,5-dimethylphenoxy)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]acetamide
SMILESCc1ccc(C)c(OCC(=O)N/N=C\c2cc(C)n(-c3nccs3)c2C)c1
InChIInChI=1S/C20H22N4O2S/c1-13-5-6-14(2)18(9-13)26-12-19(25)23-22-11-17-10-15(3)24(16(17)4)20-21-7-8-27-20/h5-11H,12H2,1-4H3,(H,23,25)/b22-11-
InChIKeyXAIULFORZGJQQT-JJFYIABZSA-N
MW382.49 g/mol
LogP3.70
Rot. Bonds6

About 2-(2,5-dimethylphenoxy)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]acetamide

2-(2,5-dimethylphenoxy)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]acetamide (PubChem CID 9217666) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-(2,5-dimethylphenoxy)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2,5-dimethylphenoxy)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]acetamide
PubChem CID9217666
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name2-(2,5-dimethylphenoxy)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]acetamide
SMILESCc1ccc(C)c(OCC(=O)N/N=C\c2cc(C)n(-c3nccs3)c2C)c1
InChIInChI=1S/C20H22N4O2S/c1-13-5-6-14(2)18(9-13)26-12-19(25)23-22-11-17-10-15(3)24(16(17)4)20-21-7-8-27-20/h5-11H,12H2,1-4H3,(H,23,25)/b22-11-
InChIKeyXAIULFORZGJQQT-JJFYIABZSA-N
XLogP3.70
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.70
H-Bond Donors ≤ 51
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-(4-cyanophenoxy)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]acetamide
CID 9217756
N'-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]oxamide
CID 9212293
N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(3-methoxyanilino)acetamide
CID 9039338
N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-4-methylaniline
CID 9211279
N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 9231809
2-(2,5-dimethylphenoxy)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135560510
2-bromo-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]benzamide
CID 9194750
2-(2,5-dimethylphenoxy)-N-[(Z)-thiophen-3-ylmethylideneamino]acetamide
CID 5412056
(2S)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(4-fluorophenoxy)propanamide
CID 9294232
N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methoxyphenoxy)acetamide
CID 92850815
N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(2,5-dimethylphenoxy)acetamide
CID 135645121
2-(2,5-dimethylphenoxy)-N-(1,3-thiazol-2-yl)acetamide
CID 715604

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenoxy)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]acetamide?
The IUPAC name of 2-(2,5-dimethylphenoxy)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]acetamide (CID 9217666) is 2-(2,5-dimethylphenoxy)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(2,5-dimethylphenoxy)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(2,5-dimethylphenoxy)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]acetamide is Cc1ccc(C)c(OCC(=O)N/N=C\c2cc(C)n(-c3nccs3)c2C)c1.
What is the InChIKey of 2-(2,5-dimethylphenoxy)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]acetamide?
The InChIKey is XAIULFORZGJQQT-JJFYIABZSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-13-5-6-14(2)18(9-13)26-12-19(25)23-22-11-17-10-15(3)24(16(17)4)20-21-7-8-27-20/h5-11H,12H2,1-4H3,(H,23,25)/b22-11-.
What are the key properties of 2-(2,5-dimethylphenoxy)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]acetamide?
2-(2,5-dimethylphenoxy)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 382.49 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenoxy)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 9217666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).