4-[(5-chloro-4-fluoro-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one

C10H7ClFN3O3S — CID 106382088

IUPAC4-[(5-chloro-4-fluoro-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNc2cc(Cl)c(F)cc2[N+](=O)[O-])cs1
InChIInChI=1S/C10H7ClFN3O3S/c11-6-1-8(9(15(17)18)2-7(6)12)13-3-5-4-19-10(16)14-5/h1-2,4,13H,3H2,(H,14,16)
InChIKeyVCXNUNMWWDCZSH-UHFFFAOYSA-N
MW303.70 g/mol
LogP2.75
Rot. Bonds4

About 4-[(5-chloro-4-fluoro-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one

4-[(5-chloro-4-fluoro-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one (PubChem CID 106382088) has the molecular formula C10H7ClFN3O3S and a molecular weight of 303.70 g/mol. Its IUPAC name is 4-[(5-chloro-4-fluoro-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[(5-chloro-4-fluoro-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
PubChem CID106382088
Molecular FormulaC10H7ClFN3O3S
Molecular Weight303.70 g/mol
Exact Mass302.99
IUPAC Name4-[(5-chloro-4-fluoro-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNc2cc(Cl)c(F)cc2[N+](=O)[O-])cs1
InChIInChI=1S/C10H7ClFN3O3S/c11-6-1-8(9(15(17)18)2-7(6)12)13-3-5-4-19-10(16)14-5/h1-2,4,13H,3H2,(H,14,16)
InChIKeyVCXNUNMWWDCZSH-UHFFFAOYSA-N
XLogP2.75
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.70
LogP ≤ 52.75
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-[[2-nitro-4-(trifluoromethyl)anilino]methyl]-3H-1,3-thiazol-2-one
CID 103775092
4-[(4,5-dimethoxy-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 106382074
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
N-methyl-3-nitro-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzamide
CID 103775110
5-chloro-4-fluoro-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 114089254
4-[(2-bromo-5-methyl-4-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 106382154
4-[[(5-nitroisoquinolin-8-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106381959
N-(5-chloro-4-fluoro-2-nitrophenyl)-N',N'-dimethylethane-1,2-diamine
CID 114089224
1-N-(4-chloro-5-fluoro-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 113282802
2-[(4-chloro-5-fluoro-2-nitroanilino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379928

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-4-fluoro-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[(5-chloro-4-fluoro-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one (CID 106382088) is 4-[(5-chloro-4-fluoro-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[(5-chloro-4-fluoro-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[(5-chloro-4-fluoro-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one is O=c1[nH]c(CNc2cc(Cl)c(F)cc2[N+](=O)[O-])cs1.
What is the InChIKey of 4-[(5-chloro-4-fluoro-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one?
The InChIKey is VCXNUNMWWDCZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFN3O3S/c11-6-1-8(9(15(17)18)2-7(6)12)13-3-5-4-19-10(16)14-5/h1-2,4,13H,3H2,(H,14,16).
What are the key properties of 4-[(5-chloro-4-fluoro-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one?
4-[(5-chloro-4-fluoro-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one has a molecular weight of 303.70 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-4-fluoro-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106382088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).