2-chloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitrobenzamide

C21H22Cl2N4O4S — CID 41076432

About 2-chloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitrobenzamide

2-chloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitrobenzamide (PubChem CID 41076432) has the molecular formula C21H22Cl2N4O4S and a molecular weight of 497.40 g/mol. Its IUPAC name is 2-chloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitrobenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitrobenzamide
• PubChem CID: 41076432
• Molecular Formula: C21H22Cl2N4O4S
• Molecular Weight: 497.40 g/mol
• Exact Mass: 496.07
• IUPAC Name: 2-chloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitrobenzamide
• SMILES: CCN(CC)CCN(C(=O)c1cc([N+](=O)[O-])ccc1Cl)c1nc2c(OC)ccc(Cl)c2s1
• InChI: InChI=1S/C21H22Cl2N4O4S/c1-4-25(5-2)10-11-26(20(28)14-12-13(27(29)30)6-7-15(14)22)21-24-18-17(31-3)9-8-16(23)19(18)32-21/h6-9,12H,4-5,10-11H2,1-3H3
• InChIKey: NPPNZJOAEPPRAA-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 88.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.40
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 2-chloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitrobenzamide?

The IUPAC name of 2-chloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitrobenzamide (CID 41076432) is 2-chloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitrobenzamide.

What is the SMILES notation for 2-chloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitrobenzamide?

The canonical SMILES for 2-chloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitrobenzamide is CCN(CC)CCN(C(=O)c1cc([N+](=O)[O-])ccc1Cl)c1nc2c(OC)ccc(Cl)c2s1.

What is the InChIKey of 2-chloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitrobenzamide?

The InChIKey is NPPNZJOAEPPRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4O4S/c1-4-25(5-2)10-11-26(20(28)14-12-13(27(29)30)6-7-15(14)22)21-24-18-17(31-3)9-8-16(23)19(18)32-21/h6-9,12H,4-5,10-11H2,1-3H3.

What are the key properties of 2-chloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitrobenzamide?

2-chloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitrobenzamide has a molecular weight of 497.40 g/mol, XLogP of 5.51, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitrobenzamide is sourced from PubChem (CID 41076432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).