3-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride

C24H31Cl2N3O2S2 — CID 44927800

About 3-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride

3-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride (PubChem CID 44927800) has the molecular formula C24H31Cl2N3O2S2 and a molecular weight of 528.57 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride
• PubChem CID: 44927800
• Molecular Formula: C24H31Cl2N3O2S2
• Molecular Weight: 528.57 g/mol
• Exact Mass: 527.12
• IUPAC Name: 3-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride
• SMILES: CCN(CC)CCN(C(=O)CCSc1ccc(Cl)cc1)c1nc2c(OC)ccc(C)c2s1.Cl
• InChI: InChI=1S/C24H30ClN3O2S2.ClH/c1-5-27(6-2)14-15-28(21(29)13-16-31-19-10-8-18(25)9-11-19)24-26-22-20(30-4)12-7-17(3)23(22)32-24;/h7-12H,5-6,13-16H2,1-4H3;1H
• InChIKey: BTFLCURZZRPBBG-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 45.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.57
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride?

The IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride (CID 44927800) is 3-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride.

What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride?

The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride is CCN(CC)CCN(C(=O)CCSc1ccc(Cl)cc1)c1nc2c(OC)ccc(C)c2s1.Cl.

What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride?

The InChIKey is BTFLCURZZRPBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O2S2.ClH/c1-5-27(6-2)14-15-28(21(29)13-16-31-19-10-8-18(25)9-11-19)24-26-22-20(30-4)12-7-17(3)23(22)32-24;/h7-12H,5-6,13-16H2,1-4H3;1H.

What are the key properties of 3-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride?

3-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride has a molecular weight of 528.57 g/mol, XLogP of 6.55, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride is sourced from PubChem (CID 44927800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).