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

C11H10N4O3S — CID 66378018

IUPAC2-(aminomethyl)-N-(2-nitrophenyl)-1,3-thiazole-4-carboxamide
SMILESNCc1nc(C(=O)Nc2ccccc2[N+](=O)[O-])cs1
InChIInChI=1S/C11H10N4O3S/c12-5-10-13-8(6-19-10)11(16)14-7-3-1-2-4-9(7)15(17)18/h1-4,6H,5,12H2,(H,14,16)
InChIKeyMBWHGBHFWCENKA-UHFFFAOYSA-N
MW278.29 g/mol
LogP1.76
Rot. Bonds4

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

2-(aminomethyl)-N-(2-nitrophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 66378018) has the molecular formula C11H10N4O3S and a molecular weight of 278.29 g/mol. Its IUPAC name is 2-(aminomethyl)-N-(2-nitrophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-(2-nitrophenyl)-1,3-thiazole-4-carboxamide
PubChem CID66378018
Molecular FormulaC11H10N4O3S
Molecular Weight278.29 g/mol
Exact Mass278.05
IUPAC Name2-(aminomethyl)-N-(2-nitrophenyl)-1,3-thiazole-4-carboxamide
SMILESNCc1nc(C(=O)Nc2ccccc2[N+](=O)[O-])cs1
InChIInChI=1S/C11H10N4O3S/c12-5-10-13-8(6-19-10)11(16)14-7-3-1-2-4-9(7)15(17)18/h1-4,6H,5,12H2,(H,14,16)
InChIKeyMBWHGBHFWCENKA-UHFFFAOYSA-N
XLogP1.76
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 51.76
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-fluoro-4-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 66377693
2-(aminomethyl)-N-(2,3-dichlorophenyl)-1,3-thiazole-4-carboxamide
CID 66375672
2-(aminomethyl)-N-(2-chloro-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 66377243
2-(aminomethyl)-N-[2-(methoxymethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 66376075
2-(aminomethyl)-N-(3-bromo-2-hydroxyphenyl)-1,3-thiazole-4-carboxamide
CID 81494297
2-(aminomethyl)-N-[2-(pyrrolidine-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide
CID 119684716
2-(aminomethyl)-N-[2-(3,3,3-trifluoropropyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119819440
2-(aminomethyl)-N-pyridin-2-yl-1,3-thiazole-4-carboxamide
CID 66377402
2-(aminomethyl)-N-(2-methoxy-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 66375890
2-(1-aminoethyl)-N-(2-methyl-3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 66390801
2-(aminomethyl)-N-(2-chloro-5-iodophenyl)-1,3-thiazole-4-carboxamide
CID 114259758
2-(aminomethyl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119693892

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-(2-nitrophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(aminomethyl)-N-(2-nitrophenyl)-1,3-thiazole-4-carboxamide (CID 66378018) is 2-(aminomethyl)-N-(2-nitrophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(aminomethyl)-N-(2-nitrophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(aminomethyl)-N-(2-nitrophenyl)-1,3-thiazole-4-carboxamide is NCc1nc(C(=O)Nc2ccccc2[N+](=O)[O-])cs1.
What is the InChIKey of 2-(aminomethyl)-N-(2-nitrophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is MBWHGBHFWCENKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3S/c12-5-10-13-8(6-19-10)11(16)14-7-3-1-2-4-9(7)15(17)18/h1-4,6H,5,12H2,(H,14,16).
What are the key properties of 2-(aminomethyl)-N-(2-nitrophenyl)-1,3-thiazole-4-carboxamide?
2-(aminomethyl)-N-(2-nitrophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 278.29 g/mol, XLogP of 1.76, 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-nitrophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 66378018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).