(2S)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(4-fluorophenoxy)propanamide

C19H19FN4O2S — CID 9294232

IUPAC(2S)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(4-fluorophenoxy)propanamide
SMILESCc1cc(/C=N\NC(=O)[C@H](C)Oc2ccc(F)cc2)c(C)n1-c1nccs1
InChIInChI=1S/C19H19FN4O2S/c1-12-10-15(13(2)24(12)19-21-8-9-27-19)11-22-23-18(25)14(3)26-17-6-4-16(20)5-7-17/h4-11,14H,1-3H3,(H,23,25)/b22-11-/t14-/m0/s1
InChIKeyXWOWISCXCVEADU-YTWQSXOVSA-N
MW386.45 g/mol
LogP3.61
Rot. Bonds6

About (2S)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(4-fluorophenoxy)propanamide

(2S)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(4-fluorophenoxy)propanamide (PubChem CID 9294232) has the molecular formula C19H19FN4O2S and a molecular weight of 386.45 g/mol. Its IUPAC name is (2S)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(4-fluorophenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(4-fluorophenoxy)propanamide
PubChem CID9294232
Molecular FormulaC19H19FN4O2S
Molecular Weight386.45 g/mol
Exact Mass386.12
IUPAC Name(2S)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(4-fluorophenoxy)propanamide
SMILESCc1cc(/C=N\NC(=O)[C@H](C)Oc2ccc(F)cc2)c(C)n1-c1nccs1
InChIInChI=1S/C19H19FN4O2S/c1-12-10-15(13(2)24(12)19-21-8-9-27-19)11-22-23-18(25)14(3)26-17-6-4-16(20)5-7-17/h4-11,14H,1-3H3,(H,23,25)/b22-11-/t14-/m0/s1
InChIKeyXWOWISCXCVEADU-YTWQSXOVSA-N
XLogP3.61
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.61
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

(2R)-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-(4-fluorophenoxy)propanamide
CID 9154560
N'-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]oxamide
CID 9212293
2-(4-cyanophenoxy)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]acetamide
CID 9217756
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]-2-(3-methoxyanilino)acetamide
CID 9039338
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]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 9231809
2,5-dimethyl-N-(4-propan-2-yloxyphenyl)-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78903126
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-(trifluoromethyl)aniline
CID 9211579
N-[(Z)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-4-fluorobenzamide
CID 126254282
(2S)-N-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide
CID 1003526

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(4-fluorophenoxy)propanamide?
The IUPAC name of (2S)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(4-fluorophenoxy)propanamide (CID 9294232) is (2S)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(4-fluorophenoxy)propanamide.
What is the SMILES notation for (2S)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(4-fluorophenoxy)propanamide?
The canonical SMILES for (2S)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(4-fluorophenoxy)propanamide is Cc1cc(/C=N\NC(=O)[C@H](C)Oc2ccc(F)cc2)c(C)n1-c1nccs1.
What is the InChIKey of (2S)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(4-fluorophenoxy)propanamide?
The InChIKey is XWOWISCXCVEADU-YTWQSXOVSA-N. The full InChI is InChI=1S/C19H19FN4O2S/c1-12-10-15(13(2)24(12)19-21-8-9-27-19)11-22-23-18(25)14(3)26-17-6-4-16(20)5-7-17/h4-11,14H,1-3H3,(H,23,25)/b22-11-/t14-/m0/s1.
What are the key properties of (2S)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(4-fluorophenoxy)propanamide?
(2S)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(4-fluorophenoxy)propanamide has a molecular weight of 386.45 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(4-fluorophenoxy)propanamide is sourced from PubChem (CID 9294232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).