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

C14H10N6O4S3 — CID 4604902

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

2-nitro-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 4604902) has the molecular formula C14H10N6O4S3 and a molecular weight of 422.47 g/mol. Its IUPAC name is 2-nitro-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-nitro-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 4604902
• Molecular Formula: C14H10N6O4S3
• Molecular Weight: 422.47 g/mol
• Exact Mass: 421.99
• IUPAC Name: 2-nitro-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: O=C(CSc1nnc(NC(=O)c2ccccc2[N+](=O)[O-])s1)Nc1nccs1
• InChI: InChI=1S/C14H10N6O4S3/c21-10(16-12-15-5-6-25-12)7-26-14-19-18-13(27-14)17-11(22)8-3-1-2-4-9(8)20(23)24/h1-6H,7H2,(H,15,16,21)(H,17,18,22)
• InChIKey: FVFPMNKBYFZANV-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 140.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.47
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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'}

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 2-nitro-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 4604902) is 2-nitro-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for 2-nitro-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for 2-nitro-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is O=C(CSc1nnc(NC(=O)c2ccccc2[N+](=O)[O-])s1)Nc1nccs1.

What is the InChIKey of 2-nitro-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is FVFPMNKBYFZANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N6O4S3/c21-10(16-12-15-5-6-25-12)7-26-14-19-18-13(27-14)17-11(22)8-3-1-2-4-9(8)20(23)24/h1-6H,7H2,(H,15,16,21)(H,17,18,22).

What are the key properties of 2-nitro-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

2-nitro-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 422.47 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-nitro-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 4604902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).