[2-[(4-chloro-1,3-benzothiazol-2-yl)amino]-3-pyridinyl]-(2,3-dichloropiperazin-1-yl)methanone

C₁₇H₁₄Cl₃N₅OS — CID 53387517

About [2-[(4-chloro-1,3-benzothiazol-2-yl)amino]-3-pyridinyl]-(2,3-dichloropiperazin-1-yl)methanone

[2-[(4-chloro-1,3-benzothiazol-2-yl)amino]-3-pyridinyl]-(2,3-dichloropiperazin-1-yl)methanone (PubChem CID 53387517) has the molecular formula C₁₇H₁₄Cl₃N₅OS and a molecular weight of 442.76 g/mol. Its IUPAC name is [2-[(4-chloro-1,3-benzothiazol-2-yl)amino]-3-pyridinyl]-(2,3-dichloropiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [2-[(4-chloro-1,3-benzothiazol-2-yl)amino]-3-pyridinyl]-(2,3-dichloropiperazin-1-yl)methanone
• PubChem CID: 53387517
• Molecular Formula: C₁₇H₁₄Cl₃N₅OS
• Molecular Weight: 442.76 g/mol
• Exact Mass: 441.00
• IUPAC Name: [2-[(4-chloro-1,3-benzothiazol-2-yl)amino]-3-pyridinyl]-(2,3-dichloropiperazin-1-yl)methanone
• SMILES: O=C(c1cccnc1Nc1nc2c(Cl)cccc2s1)N1CCNC(Cl)C1Cl
• InChI: InChI=1S/C17H14Cl3N5OS/c18-10-4-1-5-11-12(10)23-17(27-11)24-15-9(3-2-6-22-15)16(26)25-8-7-21-13(19)14(25)20/h1-6,13-14,21H,7-8H2,(H,22,23,24)
• InChIKey: IBWNRFBJYCBNFW-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.76
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chloro-1,3-benzothiazol-2-yl)amino]-3-pyridinyl]-(2,3-dichloropiperazin-1-yl)methanone?

The IUPAC name of [2-[(4-chloro-1,3-benzothiazol-2-yl)amino]-3-pyridinyl]-(2,3-dichloropiperazin-1-yl)methanone (CID 53387517) is [2-[(4-chloro-1,3-benzothiazol-2-yl)amino]-3-pyridinyl]-(2,3-dichloropiperazin-1-yl)methanone.

What is the SMILES notation for [2-[(4-chloro-1,3-benzothiazol-2-yl)amino]-3-pyridinyl]-(2,3-dichloropiperazin-1-yl)methanone?

The canonical SMILES for [2-[(4-chloro-1,3-benzothiazol-2-yl)amino]-3-pyridinyl]-(2,3-dichloropiperazin-1-yl)methanone is O=C(c1cccnc1Nc1nc2c(Cl)cccc2s1)N1CCNC(Cl)C1Cl.

What is the InChIKey of [2-[(4-chloro-1,3-benzothiazol-2-yl)amino]-3-pyridinyl]-(2,3-dichloropiperazin-1-yl)methanone?

The InChIKey is IBWNRFBJYCBNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl3N5OS/c18-10-4-1-5-11-12(10)23-17(27-11)24-15-9(3-2-6-22-15)16(26)25-8-7-21-13(19)14(25)20/h1-6,13-14,21H,7-8H2,(H,22,23,24).

What are the key properties of [2-[(4-chloro-1,3-benzothiazol-2-yl)amino]-3-pyridinyl]-(2,3-dichloropiperazin-1-yl)methanone?

[2-[(4-chloro-1,3-benzothiazol-2-yl)amino]-3-pyridinyl]-(2,3-dichloropiperazin-1-yl)methanone has a molecular weight of 442.76 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4-chloro-1,3-benzothiazol-2-yl)amino]-3-pyridinyl]-(2,3-dichloropiperazin-1-yl)methanone is sourced from PubChem (CID 53387517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 53387517 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.