N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide

C22H14Cl2N2O2S — CID 43946513

About N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide

N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide (PubChem CID 43946513) has the molecular formula C22H14Cl2N2O2S and a molecular weight of 441.34 g/mol. Its IUPAC name is N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide
• PubChem CID: 43946513
• Molecular Formula: C22H14Cl2N2O2S
• Molecular Weight: 441.34 g/mol
• Exact Mass: 440.02
• IUPAC Name: N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide
• SMILES: C#CCn1/c(=N/C(=O)c2cc3ccccc3cc2OC)sc2ccc(Cl)c(Cl)c21
• InChI: InChI=1S/C22H14Cl2N2O2S/c1-3-10-26-20-18(9-8-16(23)19(20)24)29-22(26)25-21(27)15-11-13-6-4-5-7-14(13)12-17(15)28-2/h1,4-9,11-12H,10H2,2H3/b25-22-
• InChIKey: JXWLUSBFNQNNPZ-LVWGJNHUSA-N
• XLogP: 5.55
• TPSA: 43.59 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.34
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide?

The IUPAC name of N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide (CID 43946513) is N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide.

What is the SMILES notation for N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide?

The canonical SMILES for N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide is C#CCn1/c(=N/C(=O)c2cc3ccccc3cc2OC)sc2ccc(Cl)c(Cl)c21.

What is the InChIKey of N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide?

The InChIKey is JXWLUSBFNQNNPZ-LVWGJNHUSA-N. The full InChI is InChI=1S/C22H14Cl2N2O2S/c1-3-10-26-20-18(9-8-16(23)19(20)24)29-22(26)25-21(27)15-11-13-6-4-5-7-14(13)12-17(15)28-2/h1,4-9,11-12H,10H2,2H3/b25-22-.

What are the key properties of N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide?

N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide has a molecular weight of 441.34 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 43946513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).