N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide

C25H29Cl2N3O3S2 — CID 43965527

About N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide (PubChem CID 43965527) has the molecular formula C25H29Cl2N3O3S2 and a molecular weight of 554.57 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide.

Molecular Properties

• Compound Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide
• PubChem CID: 43965527
• Molecular Formula: C25H29Cl2N3O3S2
• Molecular Weight: 554.57 g/mol
• Exact Mass: 553.10
• IUPAC Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide
• SMILES: COc1ccc(Cl)c2sc(N(CCCN3CCOCC3)C(=O)CCCSc3ccc(Cl)cc3)nc12
• InChI: InChI=1S/C25H29Cl2N3O3S2/c1-32-21-10-9-20(27)24-23(21)28-25(35-24)30(12-3-11-29-13-15-33-16-14-29)22(31)4-2-17-34-19-7-5-18(26)6-8-19/h5-10H,2-4,11-17H2,1H3
• InChIKey: FLQAYFVAFVTBJP-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 54.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
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-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide?

The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide (CID 43965527) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide.

What is the SMILES notation for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide?

The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide is COc1ccc(Cl)c2sc(N(CCCN3CCOCC3)C(=O)CCCSc3ccc(Cl)cc3)nc12.

What is the InChIKey of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide?

The InChIKey is FLQAYFVAFVTBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N3O3S2/c1-32-21-10-9-20(27)24-23(21)28-25(35-24)30(12-3-11-29-13-15-33-16-14-29)22(31)4-2-17-34-19-7-5-18(26)6-8-19/h5-10H,2-4,11-17H2,1H3.

What are the key properties of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide?

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide has a molecular weight of 554.57 g/mol, XLogP of 6.24, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide is sourced from PubChem (CID 43965527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).