2-(4-cyanophenoxy)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]acetamide

C19H17N5O2S — CID 9217756

IUPAC2-(4-cyanophenoxy)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]acetamide
SMILESCc1cc(/C=N\NC(=O)COc2ccc(C#N)cc2)c(C)n1-c1nccs1
InChIInChI=1S/C19H17N5O2S/c1-13-9-16(14(2)24(13)19-21-7-8-27-19)11-22-23-18(25)12-26-17-5-3-15(10-20)4-6-17/h3-9,11H,12H2,1-2H3,(H,23,25)/b22-11-
InChIKeySSLSZNVSPCDVEY-JJFYIABZSA-N
MW379.45 g/mol
LogP2.95
Rot. Bonds6

About 2-(4-cyanophenoxy)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]acetamide

2-(4-cyanophenoxy)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]acetamide (PubChem CID 9217756) has the molecular formula C19H17N5O2S and a molecular weight of 379.45 g/mol. Its IUPAC name is 2-(4-cyanophenoxy)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-cyanophenoxy)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]acetamide
PubChem CID9217756
Molecular FormulaC19H17N5O2S
Molecular Weight379.45 g/mol
Exact Mass379.11
IUPAC Name2-(4-cyanophenoxy)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]acetamide
SMILESCc1cc(/C=N\NC(=O)COc2ccc(C#N)cc2)c(C)n1-c1nccs1
InChIInChI=1S/C19H17N5O2S/c1-13-9-16(14(2)24(13)19-21-7-8-27-19)11-22-23-18(25)12-26-17-5-3-15(10-20)4-6-17/h3-9,11H,12H2,1-2H3,(H,23,25)/b22-11-
InChIKeySSLSZNVSPCDVEY-JJFYIABZSA-N
XLogP2.95
TPSA92.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 52.95
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'}

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Related Compounds

2-(2,5-dimethylphenoxy)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]acetamide
CID 9217666
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
(2S)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(4-fluorophenoxy)propanamide
CID 9294232
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-bromo-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]benzamide
CID 9194750
N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-4-methylaniline
CID 9211279
ethyl 4-[3-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 41011431
2-(4-cyanophenoxy)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide
CID 42995448
N-[(Z)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-2-(3-fluorophenoxy)acetamide
CID 9146150
N-[(E)-(4-cyanophenyl)methylideneamino]-2-(3-methylphenoxy)acetamide
CID 6910962
N-[(E)-(2-bromophenyl)methylideneamino]-2-[4-(4-cyanophenyl)phenoxy]acetamide
CID 42992144

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenoxy)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]acetamide?
The IUPAC name of 2-(4-cyanophenoxy)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]acetamide (CID 9217756) is 2-(4-cyanophenoxy)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(4-cyanophenoxy)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(4-cyanophenoxy)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]acetamide is Cc1cc(/C=N\NC(=O)COc2ccc(C#N)cc2)c(C)n1-c1nccs1.
What is the InChIKey of 2-(4-cyanophenoxy)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]acetamide?
The InChIKey is SSLSZNVSPCDVEY-JJFYIABZSA-N. The full InChI is InChI=1S/C19H17N5O2S/c1-13-9-16(14(2)24(13)19-21-7-8-27-19)11-22-23-18(25)12-26-17-5-3-15(10-20)4-6-17/h3-9,11H,12H2,1-2H3,(H,23,25)/b22-11-.
What are the key properties of 2-(4-cyanophenoxy)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]acetamide?
2-(4-cyanophenoxy)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 379.45 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenoxy)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 9217756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).