N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-2-carboxamide;hydrochloride

C19H18Cl2N4OS2 — CID 16808409

About N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-2-carboxamide;hydrochloride

N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-2-carboxamide;hydrochloride (PubChem CID 16808409) has the molecular formula C19H18Cl2N4OS2 and a molecular weight of 453.42 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-2-carboxamide;hydrochloride
• PubChem CID: 16808409
• Molecular Formula: C19H18Cl2N4OS2
• Molecular Weight: 453.42 g/mol
• Exact Mass: 452.03
• IUPAC Name: N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-2-carboxamide;hydrochloride
• SMILES: CN(C)CCN(C(=O)c1nc2ccccc2s1)c1nc2c(Cl)cccc2s1.Cl
• InChI: InChI=1S/C19H17ClN4OS2.ClH/c1-23(2)10-11-24(19-22-16-12(20)6-5-9-15(16)27-19)18(25)17-21-13-7-3-4-8-14(13)26-17;/h3-9H,10-11H2,1-2H3;1H
• InChIKey: LHCWVVHGNGGQRK-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 49.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.42
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-2-carboxamide;hydrochloride?

The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-2-carboxamide;hydrochloride (CID 16808409) is N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-2-carboxamide;hydrochloride.

What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-2-carboxamide;hydrochloride?

The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-2-carboxamide;hydrochloride is CN(C)CCN(C(=O)c1nc2ccccc2s1)c1nc2c(Cl)cccc2s1.Cl.

What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-2-carboxamide;hydrochloride?

The InChIKey is LHCWVVHGNGGQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4OS2.ClH/c1-23(2)10-11-24(19-22-16-12(20)6-5-9-15(16)27-19)18(25)17-21-13-7-3-4-8-14(13)26-17;/h3-9H,10-11H2,1-2H3;1H.

What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-2-carboxamide;hydrochloride?

N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-2-carboxamide;hydrochloride has a molecular weight of 453.42 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-2-carboxamide;hydrochloride is sourced from PubChem (CID 16808409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).