N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide

C23H27ClN4O5S — CID 43961625

About N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide (PubChem CID 43961625) has the molecular formula C23H27ClN4O5S and a molecular weight of 507.01 g/mol. Its IUPAC name is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide.

Molecular Properties

• Compound Name: N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide
• PubChem CID: 43961625
• Molecular Formula: C23H27ClN4O5S
• Molecular Weight: 507.01 g/mol
• Exact Mass: 506.14
• IUPAC Name: N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide
• SMILES: CCN(CC)CCN(C(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-])c1nc2c(C)c(Cl)ccc2s1
• InChI: InChI=1S/C23H27ClN4O5S/c1-6-26(7-2)10-11-27(23-25-21-14(3)16(24)8-9-20(21)34-23)22(29)15-12-18(32-4)19(33-5)13-17(15)28(30)31/h8-9,12-13H,6-7,10-11H2,1-5H3
• InChIKey: MAYPUVGHAQOQQH-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 98.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.01
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide?

The IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide (CID 43961625) is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide.

What is the SMILES notation for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide?

The canonical SMILES for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide is CCN(CC)CCN(C(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-])c1nc2c(C)c(Cl)ccc2s1.

What is the InChIKey of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide?

The InChIKey is MAYPUVGHAQOQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O5S/c1-6-26(7-2)10-11-27(23-25-21-14(3)16(24)8-9-20(21)34-23)22(29)15-12-18(32-4)19(33-5)13-17(15)28(30)31/h8-9,12-13H,6-7,10-11H2,1-5H3.

What are the key properties of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide?

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide has a molecular weight of 507.01 g/mol, XLogP of 5.17, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide is sourced from PubChem (CID 43961625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).