2-amino-N-[(4-fluoro-2-nitrophenyl)methyl]-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide

C12H13FN4O3S — CID 70835996

IUPAC2-amino-N-[(4-fluoro-2-nitrophenyl)methyl]-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide
SMILESCC1N=C(N)SC1C(=O)NCc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13FN4O3S/c1-6-10(21-12(14)16-6)11(18)15-5-7-2-3-8(13)4-9(7)17(19)20/h2-4,6,10H,5H2,1H3,(H2,14,16)(H,15,18)
InChIKeyLLTVISXMFODILX-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.17
Rot. Bonds4

About 2-amino-N-[(4-fluoro-2-nitrophenyl)methyl]-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide

2-amino-N-[(4-fluoro-2-nitrophenyl)methyl]-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide (PubChem CID 70835996) has the molecular formula C12H13FN4O3S and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-amino-N-[(4-fluoro-2-nitrophenyl)methyl]-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(4-fluoro-2-nitrophenyl)methyl]-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide
PubChem CID70835996
Molecular FormulaC12H13FN4O3S
Molecular Weight312.33 g/mol
Exact Mass312.07
IUPAC Name2-amino-N-[(4-fluoro-2-nitrophenyl)methyl]-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide
SMILESCC1N=C(N)SC1C(=O)NCc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13FN4O3S/c1-6-10(21-12(14)16-6)11(18)15-5-7-2-3-8(13)4-9(7)17(19)20/h2-4,6,10H,5H2,1H3,(H2,14,16)(H,15,18)
InChIKeyLLTVISXMFODILX-UHFFFAOYSA-N
XLogP1.17
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-2-[2-({3-nitro-4-methylphenyl}imino)-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 4348656
N-[4-acetyl-5-(2-nitrophenyl)-4,5-dihydro-1,3,4-thiadiazol-2-yl]acetamide
CID 4270559
N-(2-fluoro-5-nitrophenyl)-2-[3-methyl-2-(2-phenylethylimino)-1,3-thiazolidin-4-yl]acetamide
CID 67351008
2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxamide
CID 70835892
2-(2-Nitrophenyl)-1,3-thiazolidin-4-one
CID 3988467
2-(2-cyclohexylimino-3-methyl-1,3-thiazol-4-yl)-N-[(2-fluoro-5-nitrophenyl)methyl]acetamide
CID 25117832
2-(2-cyclohexylimino-3-ethyl-1,3-thiazol-4-yl)-N-[(2-fluoro-5-nitrophenyl)methyl]acetamide
CID 25122801
3-[(2-Fluoro-6-nitrophenyl)methyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione
CID 53617001
N-butan-2-yl-3-[(5-fluoro-2-nitrophenyl)methylamino]propanamide
CID 61021217
5-fluoro-N-(3-methylsulfanylpropyl)-2-nitrobenzamide
CID 63964737
(5R)-3-[(2-fluoro-6-nitrophenyl)methyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione
CID 95341190
(5S)-3-[(2-fluoro-6-nitrophenyl)methyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione
CID 95341191

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(4-fluoro-2-nitrophenyl)methyl]-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-amino-N-[(4-fluoro-2-nitrophenyl)methyl]-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide (CID 70835996) is 2-amino-N-[(4-fluoro-2-nitrophenyl)methyl]-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-amino-N-[(4-fluoro-2-nitrophenyl)methyl]-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-amino-N-[(4-fluoro-2-nitrophenyl)methyl]-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide is CC1N=C(N)SC1C(=O)NCc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-amino-N-[(4-fluoro-2-nitrophenyl)methyl]-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide?
The InChIKey is LLTVISXMFODILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O3S/c1-6-10(21-12(14)16-6)11(18)15-5-7-2-3-8(13)4-9(7)17(19)20/h2-4,6,10H,5H2,1H3,(H2,14,16)(H,15,18).
What are the key properties of 2-amino-N-[(4-fluoro-2-nitrophenyl)methyl]-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide?
2-amino-N-[(4-fluoro-2-nitrophenyl)methyl]-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide has a molecular weight of 312.33 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(4-fluoro-2-nitrophenyl)methyl]-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 70835996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).