2-[[6-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide

C24H18N4O2S3 — CID 135699881

About 2-[[6-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide

2-[[6-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 135699881) has the molecular formula C24H18N4O2S3 and a molecular weight of 490.64 g/mol. Its IUPAC name is 2-[[6-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 2-[[6-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
• PubChem CID: 135699881
• Molecular Formula: C24H18N4O2S3
• Molecular Weight: 490.64 g/mol
• Exact Mass: 490.06
• IUPAC Name: 2-[[6-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
• SMILES: CC(Sc1nc2ccc(/N=C/c3c(O)ccc4ccccc34)cc2s1)C(=O)Nc1nccs1
• InChI: InChI=1S/C24H18N4O2S3/c1-14(22(30)28-23-25-10-11-31-23)32-24-27-19-8-7-16(12-21(19)33-24)26-13-18-17-5-3-2-4-15(17)6-9-20(18)29/h2-14,29H,1H3,(H,25,28,30)/b26-13+
• InChIKey: FKZRFGMNDLYFFA-LGJNPRDNSA-N
• XLogP: 6.48
• TPSA: 87.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.64
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?

The IUPAC name of 2-[[6-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide (CID 135699881) is 2-[[6-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide.

What is the SMILES notation for 2-[[6-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?

The canonical SMILES for 2-[[6-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide is CC(Sc1nc2ccc(/N=C/c3c(O)ccc4ccccc34)cc2s1)C(=O)Nc1nccs1.

What is the InChIKey of 2-[[6-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?

The InChIKey is FKZRFGMNDLYFFA-LGJNPRDNSA-N. The full InChI is InChI=1S/C24H18N4O2S3/c1-14(22(30)28-23-25-10-11-31-23)32-24-27-19-8-7-16(12-21(19)33-24)26-13-18-17-5-3-2-4-15(17)6-9-20(18)29/h2-14,29H,1H3,(H,25,28,30)/b26-13+.

What are the key properties of 2-[[6-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?

2-[[6-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 490.64 g/mol, XLogP of 6.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 135699881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).