4-fluoro-N-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]benzamide

C12H6FN5O3S3 — CID 42618083

IUPAC4-fluoro-N-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(Sc2ncc([N+](=O)[O-])s2)s1)c1ccc(F)cc1
InChIInChI=1S/C12H6FN5O3S3/c13-7-3-1-6(2-4-7)9(19)15-10-16-17-12(23-10)24-11-14-5-8(22-11)18(20)21/h1-5H,(H,15,16,19)
InChIKeyZJEVWLAYMWZYNB-UHFFFAOYSA-N
MW383.41 g/mol
LogP3.45
Rot. Bonds5

About 4-fluoro-N-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]benzamide

4-fluoro-N-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 42618083) has the molecular formula C12H6FN5O3S3 and a molecular weight of 383.41 g/mol. Its IUPAC name is 4-fluoro-N-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID42618083
Molecular FormulaC12H6FN5O3S3
Molecular Weight383.41 g/mol
Exact Mass382.96
IUPAC Name4-fluoro-N-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(Sc2ncc([N+](=O)[O-])s2)s1)c1ccc(F)cc1
InChIInChI=1S/C12H6FN5O3S3/c13-7-3-1-6(2-4-7)9(19)15-10-16-17-12(23-10)24-11-14-5-8(22-11)18(20)21/h1-5H,(H,15,16,19)
InChIKeyZJEVWLAYMWZYNB-UHFFFAOYSA-N
XLogP3.45
TPSA110.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'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 4-fluoro-N-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 42618083) is 4-fluoro-N-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(Sc2ncc([N+](=O)[O-])s2)s1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is ZJEVWLAYMWZYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6FN5O3S3/c13-7-3-1-6(2-4-7)9(19)15-10-16-17-12(23-10)24-11-14-5-8(22-11)18(20)21/h1-5H,(H,15,16,19).
What are the key properties of 4-fluoro-N-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
4-fluoro-N-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 383.41 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 42618083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).