2-(aminomethyl)-N-(2-fluoro-4-nitrophenyl)-1,3-thiazole-4-carboxamide

C11H9FN4O3S — CID 66377693

IUPAC2-(aminomethyl)-N-(2-fluoro-4-nitrophenyl)-1,3-thiazole-4-carboxamide
SMILESNCc1nc(C(=O)Nc2ccc([N+](=O)[O-])cc2F)cs1
InChIInChI=1S/C11H9FN4O3S/c12-7-3-6(16(18)19)1-2-8(7)15-11(17)9-5-20-10(4-13)14-9/h1-3,5H,4,13H2,(H,15,17)
InChIKeyMLAXULQMKWQORW-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.90
Rot. Bonds4

About 2-(aminomethyl)-N-(2-fluoro-4-nitrophenyl)-1,3-thiazole-4-carboxamide

2-(aminomethyl)-N-(2-fluoro-4-nitrophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 66377693) has the molecular formula C11H9FN4O3S and a molecular weight of 296.28 g/mol. Its IUPAC name is 2-(aminomethyl)-N-(2-fluoro-4-nitrophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-(2-fluoro-4-nitrophenyl)-1,3-thiazole-4-carboxamide
PubChem CID66377693
Molecular FormulaC11H9FN4O3S
Molecular Weight296.28 g/mol
Exact Mass296.04
IUPAC Name2-(aminomethyl)-N-(2-fluoro-4-nitrophenyl)-1,3-thiazole-4-carboxamide
SMILESNCc1nc(C(=O)Nc2ccc([N+](=O)[O-])cc2F)cs1
InChIInChI=1S/C11H9FN4O3S/c12-7-3-6(16(18)19)1-2-8(7)15-11(17)9-5-20-10(4-13)14-9/h1-3,5H,4,13H2,(H,15,17)
InChIKeyMLAXULQMKWQORW-UHFFFAOYSA-N
XLogP1.90
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.90
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

2-(aminomethyl)-N-(2-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 66378018
2-(aminomethyl)-N-(2,3,5-trifluorophenyl)-1,3-thiazole-4-carboxamide
CID 66376335
2-(aminomethyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 66381003
2-(aminomethyl)-N-(5-carbamoyl-3-fluoro-2-methylphenyl)-1,3-thiazole-4-carboxamide
CID 66376283
2-(1-aminoethyl)-N-(2-methyl-4-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 66390995
2-(aminomethyl)-N-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazole-4-carboxamide
CID 115564435
2-amino-N-(2-chloro-5-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 62786667
2-(aminomethyl)-N-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 66376863
2-(2-aminoethyl)-N-(2,3,4-trifluorophenyl)-1,3-thiazole-4-carboxamide
CID 66373606
2-(aminomethyl)-N-(2-chloro-5-iodophenyl)-1,3-thiazole-4-carboxamide
CID 114259758
N-(2-fluoro-4-nitrophenyl)-5-(methylamino)pyrazine-2-carboxamide
CID 107375271
N-(2-fluoro-4-nitrophenyl)-6-(methylamino)pyridazine-3-carboxamide
CID 62178849

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-(2-fluoro-4-nitrophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(aminomethyl)-N-(2-fluoro-4-nitrophenyl)-1,3-thiazole-4-carboxamide (CID 66377693) is 2-(aminomethyl)-N-(2-fluoro-4-nitrophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(aminomethyl)-N-(2-fluoro-4-nitrophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(aminomethyl)-N-(2-fluoro-4-nitrophenyl)-1,3-thiazole-4-carboxamide is NCc1nc(C(=O)Nc2ccc([N+](=O)[O-])cc2F)cs1.
What is the InChIKey of 2-(aminomethyl)-N-(2-fluoro-4-nitrophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is MLAXULQMKWQORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN4O3S/c12-7-3-6(16(18)19)1-2-8(7)15-11(17)9-5-20-10(4-13)14-9/h1-3,5H,4,13H2,(H,15,17).
What are the key properties of 2-(aminomethyl)-N-(2-fluoro-4-nitrophenyl)-1,3-thiazole-4-carboxamide?
2-(aminomethyl)-N-(2-fluoro-4-nitrophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 296.28 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-(2-fluoro-4-nitrophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 66377693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).