2,6-difluoro-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide

C16H9F2N3O3S — CID 4111957

IUPAC2,6-difluoro-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1c(F)cccc1F
InChIInChI=1S/C16H9F2N3O3S/c17-11-2-1-3-12(18)14(11)15(22)20-16-19-13(8-25-16)9-4-6-10(7-5-9)21(23)24/h1-8H,(H,19,20,22)
InChIKeyXSSYIZSUYQZDJK-UHFFFAOYSA-N
MW361.33 g/mol
LogP4.25
Rot. Bonds4

About 2,6-difluoro-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide

2,6-difluoro-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 4111957) has the molecular formula C16H9F2N3O3S and a molecular weight of 361.33 g/mol. Its IUPAC name is 2,6-difluoro-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
PubChem CID4111957
Molecular FormulaC16H9F2N3O3S
Molecular Weight361.33 g/mol
Exact Mass361.03
IUPAC Name2,6-difluoro-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1c(F)cccc1F
InChIInChI=1S/C16H9F2N3O3S/c17-11-2-1-3-12(18)14(11)15(22)20-16-19-13(8-25-16)9-4-6-10(7-5-9)21(23)24/h1-8H,(H,19,20,22)
InChIKeyXSSYIZSUYQZDJK-UHFFFAOYSA-N
XLogP4.25
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.33
LogP ≤ 54.25
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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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 2,6-difluoro-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide (CID 4111957) is 2,6-difluoro-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide is O=C(Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1c(F)cccc1F.
What is the InChIKey of 2,6-difluoro-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is XSSYIZSUYQZDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F2N3O3S/c17-11-2-1-3-12(18)14(11)15(22)20-16-19-13(8-25-16)9-4-6-10(7-5-9)21(23)24/h1-8H,(H,19,20,22).
What are the key properties of 2,6-difluoro-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
2,6-difluoro-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 361.33 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 4111957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).