5-chloro-2-nitro-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide

C20H16ClN3O3S — CID 3378105

About 5-chloro-2-nitro-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide

5-chloro-2-nitro-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide (PubChem CID 3378105) has the molecular formula C20H16ClN3O3S and a molecular weight of 413.89 g/mol. Its IUPAC name is 5-chloro-2-nitro-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 5-chloro-2-nitro-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide
• PubChem CID: 3378105
• Molecular Formula: C20H16ClN3O3S
• Molecular Weight: 413.89 g/mol
• Exact Mass: 413.06
• IUPAC Name: 5-chloro-2-nitro-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide
• SMILES: O=C(Nc1nc(-c2ccc3c(c2)CCCC3)cs1)c1cc(Cl)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C20H16ClN3O3S/c21-15-7-8-18(24(26)27)16(10-15)19(25)23-20-22-17(11-28-20)14-6-5-12-3-1-2-4-13(12)9-14/h5-11H,1-4H2,(H,22,23,25)
• InChIKey: IOQDRJAKGKFJQC-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 85.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.89
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 5-chloro-2-nitro-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide?

The IUPAC name of 5-chloro-2-nitro-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide (CID 3378105) is 5-chloro-2-nitro-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide.

What is the SMILES notation for 5-chloro-2-nitro-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide?

The canonical SMILES for 5-chloro-2-nitro-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide is O=C(Nc1nc(-c2ccc3c(c2)CCCC3)cs1)c1cc(Cl)ccc1[N+](=O)[O-].

What is the InChIKey of 5-chloro-2-nitro-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide?

The InChIKey is IOQDRJAKGKFJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3S/c21-15-7-8-18(24(26)27)16(10-15)19(25)23-20-22-17(11-28-20)14-6-5-12-3-1-2-4-13(12)9-14/h5-11H,1-4H2,(H,22,23,25).

What are the key properties of 5-chloro-2-nitro-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide?

5-chloro-2-nitro-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 413.89 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-nitro-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 3378105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).