N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-[2-[3-(dimethylamino)propylamino]-5-ethyl-1,3-thiazol-4-yl]acetamide

C19H23Cl2N5OS2 — CID 139641636

About N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-[2-[3-(dimethylamino)propylamino]-5-ethyl-1,3-thiazol-4-yl]acetamide

N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-[2-[3-(dimethylamino)propylamino]-5-ethyl-1,3-thiazol-4-yl]acetamide (PubChem CID 139641636) has the molecular formula C19H23Cl2N5OS2 and a molecular weight of 472.47 g/mol. Its IUPAC name is N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-[2-[3-(dimethylamino)propylamino]-5-ethyl-1,3-thiazol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-[2-[3-(dimethylamino)propylamino]-5-ethyl-1,3-thiazol-4-yl]acetamide
• PubChem CID: 139641636
• Molecular Formula: C19H23Cl2N5OS2
• Molecular Weight: 472.47 g/mol
• Exact Mass: 471.07
• IUPAC Name: N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-[2-[3-(dimethylamino)propylamino]-5-ethyl-1,3-thiazol-4-yl]acetamide
• SMILES: CCc1sc(NCCCN(C)C)nc1CC(=O)Nc1nc2cc(Cl)c(Cl)cc2s1
• InChI: InChI=1S/C19H23Cl2N5OS2/c1-4-15-14(23-18(28-15)22-6-5-7-26(2)3)10-17(27)25-19-24-13-8-11(20)12(21)9-16(13)29-19/h8-9H,4-7,10H2,1-3H3,(H,22,23)(H,24,25,27)
• InChIKey: PYPBFLWFHIVKPE-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.47
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-[2-[3-(dimethylamino)propylamino]-5-ethyl-1,3-thiazol-4-yl]acetamide?

The IUPAC name of N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-[2-[3-(dimethylamino)propylamino]-5-ethyl-1,3-thiazol-4-yl]acetamide (CID 139641636) is N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-[2-[3-(dimethylamino)propylamino]-5-ethyl-1,3-thiazol-4-yl]acetamide.

What is the SMILES notation for N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-[2-[3-(dimethylamino)propylamino]-5-ethyl-1,3-thiazol-4-yl]acetamide?

The canonical SMILES for N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-[2-[3-(dimethylamino)propylamino]-5-ethyl-1,3-thiazol-4-yl]acetamide is CCc1sc(NCCCN(C)C)nc1CC(=O)Nc1nc2cc(Cl)c(Cl)cc2s1.

What is the InChIKey of N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-[2-[3-(dimethylamino)propylamino]-5-ethyl-1,3-thiazol-4-yl]acetamide?

The InChIKey is PYPBFLWFHIVKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2N5OS2/c1-4-15-14(23-18(28-15)22-6-5-7-26(2)3)10-17(27)25-19-24-13-8-11(20)12(21)9-16(13)29-19/h8-9H,4-7,10H2,1-3H3,(H,22,23)(H,24,25,27).

What are the key properties of N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-[2-[3-(dimethylamino)propylamino]-5-ethyl-1,3-thiazol-4-yl]acetamide?

N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-[2-[3-(dimethylamino)propylamino]-5-ethyl-1,3-thiazol-4-yl]acetamide has a molecular weight of 472.47 g/mol, XLogP of 5.17, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-[2-[3-(dimethylamino)propylamino]-5-ethyl-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 139641636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).