4-[[2-nitro-4-(trifluoromethyl)anilino]methyl]-3H-1,3-thiazol-2-one

C11H8F3N3O3S — CID 103775092

IUPAC4-[[2-nitro-4-(trifluoromethyl)anilino]methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cs1
InChIInChI=1S/C11H8F3N3O3S/c12-11(13,14)6-1-2-8(9(3-6)17(19)20)15-4-7-5-21-10(18)16-7/h1-3,5,15H,4H2,(H,16,18)
InChIKeyKABMDCNMEOSVSC-UHFFFAOYSA-N
MW319.26 g/mol
LogP2.98
Rot. Bonds4

About 4-[[2-nitro-4-(trifluoromethyl)anilino]methyl]-3H-1,3-thiazol-2-one

4-[[2-nitro-4-(trifluoromethyl)anilino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 103775092) has the molecular formula C11H8F3N3O3S and a molecular weight of 319.26 g/mol. Its IUPAC name is 4-[[2-nitro-4-(trifluoromethyl)anilino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[2-nitro-4-(trifluoromethyl)anilino]methyl]-3H-1,3-thiazol-2-one
PubChem CID103775092
Molecular FormulaC11H8F3N3O3S
Molecular Weight319.26 g/mol
Exact Mass319.02
IUPAC Name4-[[2-nitro-4-(trifluoromethyl)anilino]methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cs1
InChIInChI=1S/C11H8F3N3O3S/c12-11(13,14)6-1-2-8(9(3-6)17(19)20)15-4-7-5-21-10(18)16-7/h1-3,5,15H,4H2,(H,16,18)
InChIKeyKABMDCNMEOSVSC-UHFFFAOYSA-N
XLogP2.98
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.26
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-[(4-bromo-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 103775094
4-[(4-methylsulfonyl-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 103775116
4-[(2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 103775093
4-[(5-chloro-4-fluoro-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 106382088
N-methyl-3-nitro-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzamide
CID 103775110
N-[(3-methylthiophen-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 43427089
4-[(4,5-dimethoxy-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 106382074
2-nitro-N-(1H-pyrazol-4-ylmethyl)-4-(trifluoromethyl)aniline
CID 61000755
4-[[(5-nitroisoquinolin-8-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106381959
4-[(2-bromo-5-methyl-4-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 106382154
2-nitro-N-(1,2-oxazol-3-ylmethyl)-4-(trifluoromethyl)aniline
CID 79492292
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 107124014

Frequently Asked Questions

What is the IUPAC name of 4-[[2-nitro-4-(trifluoromethyl)anilino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[2-nitro-4-(trifluoromethyl)anilino]methyl]-3H-1,3-thiazol-2-one (CID 103775092) is 4-[[2-nitro-4-(trifluoromethyl)anilino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[2-nitro-4-(trifluoromethyl)anilino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[2-nitro-4-(trifluoromethyl)anilino]methyl]-3H-1,3-thiazol-2-one is O=c1[nH]c(CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cs1.
What is the InChIKey of 4-[[2-nitro-4-(trifluoromethyl)anilino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is KABMDCNMEOSVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O3S/c12-11(13,14)6-1-2-8(9(3-6)17(19)20)15-4-7-5-21-10(18)16-7/h1-3,5,15H,4H2,(H,16,18).
What are the key properties of 4-[[2-nitro-4-(trifluoromethyl)anilino]methyl]-3H-1,3-thiazol-2-one?
4-[[2-nitro-4-(trifluoromethyl)anilino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 319.26 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-nitro-4-(trifluoromethyl)anilino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 103775092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).