4-fluoro-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide

C12H10FN3O3S — CID 63281042

IUPAC4-fluoro-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide
SMILESCc1ncsc1CNC(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H10FN3O3S/c1-7-11(20-6-15-7)5-14-12(17)8-2-3-9(13)10(4-8)16(18)19/h2-4,6H,5H2,1H3,(H,14,17)
InChIKeyQWLFPUBBCNSASB-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.43
Rot. Bonds4

About 4-fluoro-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide

4-fluoro-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide (PubChem CID 63281042) has the molecular formula C12H10FN3O3S and a molecular weight of 295.29 g/mol. Its IUPAC name is 4-fluoro-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-fluoro-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide
PubChem CID63281042
Molecular FormulaC12H10FN3O3S
Molecular Weight295.29 g/mol
Exact Mass295.04
IUPAC Name4-fluoro-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide
SMILESCc1ncsc1CNC(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H10FN3O3S/c1-7-11(20-6-15-7)5-14-12(17)8-2-3-9(13)10(4-8)16(18)19/h2-4,6H,5H2,1H3,(H,14,17)
InChIKeyQWLFPUBBCNSASB-UHFFFAOYSA-N
XLogP2.43
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.43
H-Bond Donors ≤ 51
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

N-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-3-nitrobenzamide
CID 78929669
N-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzamide
CID 82993041
3-hydroxy-4-iodo-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzamide
CID 104628303
N-(cyanomethyl)-4-fluoro-3-nitrobenzamide
CID 61249673
4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
CID 61052024
4-fluoro-N-[(1-methylcyclopropyl)methyl]-3-nitrobenzamide
CID 103722148
4-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-3-nitrobenzamide
CID 113293753
3-amino-2,6-difluoro-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzamide
CID 79773036
5-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]pyridine-2-carboxylic acid
CID 55171882
4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzamide
CID 65031376
N-(2,2-dimethoxyethyl)-4-fluoro-3-nitrobenzamide
CID 61249664
N-(cyclopropylmethyl)-4-fluoro-3-nitrobenzamide
CID 43244057

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide?
The IUPAC name of 4-fluoro-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide (CID 63281042) is 4-fluoro-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-fluoro-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide?
The canonical SMILES for 4-fluoro-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide is Cc1ncsc1CNC(=O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-fluoro-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide?
The InChIKey is QWLFPUBBCNSASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O3S/c1-7-11(20-6-15-7)5-14-12(17)8-2-3-9(13)10(4-8)16(18)19/h2-4,6H,5H2,1H3,(H,14,17).
What are the key properties of 4-fluoro-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide?
4-fluoro-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide has a molecular weight of 295.29 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 63281042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).