4-chloro-2-fluoro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzamide

C12H9ClFN3O2S — CID 77046723

IUPAC4-chloro-2-fluoro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzamide
SMILESCC(=NO)c1csc(NC(=O)c2ccc(Cl)cc2F)n1
InChIInChI=1S/C12H9ClFN3O2S/c1-6(17-19)10-5-20-12(15-10)16-11(18)8-3-2-7(13)4-9(8)14/h2-5,19H,1H3,(H,15,16,18)
InChIKeyMFIOGNZXSSVPDF-UHFFFAOYSA-N
MW313.74 g/mol
LogP3.39
Rot. Bonds3

About 4-chloro-2-fluoro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzamide

4-chloro-2-fluoro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 77046723) has the molecular formula C12H9ClFN3O2S and a molecular weight of 313.74 g/mol. Its IUPAC name is 4-chloro-2-fluoro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-2-fluoro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzamide
PubChem CID77046723
Molecular FormulaC12H9ClFN3O2S
Molecular Weight313.74 g/mol
Exact Mass313.01
IUPAC Name4-chloro-2-fluoro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzamide
SMILESCC(=NO)c1csc(NC(=O)c2ccc(Cl)cc2F)n1
InChIInChI=1S/C12H9ClFN3O2S/c1-6(17-19)10-5-20-12(15-10)16-11(18)8-3-2-7(13)4-9(8)14/h2-5,19H,1H3,(H,15,16,18)
InChIKeyMFIOGNZXSSVPDF-UHFFFAOYSA-N
XLogP3.39
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-hydroxy-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzamide
CID 77046812
2-chloro-4-fluoro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzamide
CID 77046628
2-chloro-N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-2-yl]-4-methylbenzamide
CID 106861358
4-hydroxy-N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-2-yl]-2-methylbenzamide
CID 107671542
3,5-dichloro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzamide
CID 77047033
N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-2-iodobenzamide
CID 77046786
N-(4-acetyl-1,3-thiazol-2-yl)-4-chloro-2-methoxybenzamide
CID 47450057
N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-1-benzothiophene-3-carboxamide
CID 77046971
2-hydroxy-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-5-methoxybenzamide
CID 77046806
N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-3-methylthiophene-2-carboxamide
CID 77047051
5-bromo-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 77046617
3-(dimethylamino)-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzamide
CID 77046838

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-chloro-2-fluoro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzamide (CID 77046723) is 4-chloro-2-fluoro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-chloro-2-fluoro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-chloro-2-fluoro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzamide is CC(=NO)c1csc(NC(=O)c2ccc(Cl)cc2F)n1.
What is the InChIKey of 4-chloro-2-fluoro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is MFIOGNZXSSVPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFN3O2S/c1-6(17-19)10-5-20-12(15-10)16-11(18)8-3-2-7(13)4-9(8)14/h2-5,19H,1H3,(H,15,16,18).
What are the key properties of 4-chloro-2-fluoro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzamide?
4-chloro-2-fluoro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 313.74 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 77046723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).