2-[2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

C13H12F3N5O2S — CID 17172612

IUPAC2-[2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESNC(N)=NC1=NC(=O)C(CC(=O)Nc2cccc(C(F)(F)F)c2)S1
InChIInChI=1S/C13H12F3N5O2S/c14-13(15,16)6-2-1-3-7(4-6)19-9(22)5-8-10(23)20-12(24-8)21-11(17)18/h1-4,8H,5H2,(H,19,22)(H4,17,18,20,21,23)
InChIKeyVSOBBUPITBKBKS-UHFFFAOYSA-N
MW359.33 g/mol
LogP1.31
Rot. Bonds3

About 2-[2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 17172612) has the molecular formula C13H12F3N5O2S and a molecular weight of 359.33 g/mol. Its IUPAC name is 2-[2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID17172612
Molecular FormulaC13H12F3N5O2S
Molecular Weight359.33 g/mol
Exact Mass359.07
IUPAC Name2-[2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESNC(N)=NC1=NC(=O)C(CC(=O)Nc2cccc(C(F)(F)F)c2)S1
InChIInChI=1S/C13H12F3N5O2S/c14-13(15,16)6-2-1-3-7(4-6)19-9(22)5-8-10(23)20-12(24-8)21-11(17)18/h1-4,8H,5H2,(H,19,22)(H4,17,18,20,21,23)
InChIKeyVSOBBUPITBKBKS-UHFFFAOYSA-N
XLogP1.31
TPSA122.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(5R)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-(3-nitrophenyl)acetamide
CID 28559465
2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1300512
2-[(5R)-2-amino-4-oxo-1,3-thiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 1387313
2-[(5R)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-(2,5-dichlorophenyl)acetamide
CID 29102657
2-[(5S)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-ethylacetamide
CID 97183669
2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 18892030
2-[2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 50741144
2-(3-oxo-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 53264943
2-(2-amino-4-oxo-1,3-thiazol-5-yl)-N-(3-cyanophenyl)acetamide
CID 11963349
2-[3-methyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4986025
2-[(2E,5R)-2-(cyclooctylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 135589758
2-[(2E,5S)-4-oxo-2-[(E)-(2-oxo-1,3-thiazolidin-4-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 135924867

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 17172612) is 2-[2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is NC(N)=NC1=NC(=O)C(CC(=O)Nc2cccc(C(F)(F)F)c2)S1.
What is the InChIKey of 2-[2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is VSOBBUPITBKBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5O2S/c14-13(15,16)6-2-1-3-7(4-6)19-9(22)5-8-10(23)20-12(24-8)21-11(17)18/h1-4,8H,5H2,(H,19,22)(H4,17,18,20,21,23).
What are the key properties of 2-[2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 359.33 g/mol, XLogP of 1.31, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 17172612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).