2-[[6-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide

C23H17ClN4O5S2 — CID 135845975

About 2-[[6-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide

2-[[6-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide (PubChem CID 135845975) has the molecular formula C23H17ClN4O5S2 and a molecular weight of 529.00 g/mol. Its IUPAC name is 2-[[6-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[6-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
• PubChem CID: 135845975
• Molecular Formula: C23H17ClN4O5S2
• Molecular Weight: 529.00 g/mol
• Exact Mass: 528.03
• IUPAC Name: 2-[[6-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
• SMILES: COc1ccc(NC(=O)CSc2nc3ccc(/N=C/c4cc(Cl)ccc4O)cc3s2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C23H17ClN4O5S2/c1-33-16-4-6-17(19(10-16)28(31)32)26-22(30)12-34-23-27-18-5-3-15(9-21(18)35-23)25-11-13-8-14(24)2-7-20(13)29/h2-11,29H,12H2,1H3,(H,26,30)/b25-11+
• InChIKey: HWXXKIFEINTMAD-OPEKNORGSA-N
• XLogP: 6.05
• TPSA: 126.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.00
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide?

The IUPAC name of 2-[[6-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide (CID 135845975) is 2-[[6-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide.

What is the SMILES notation for 2-[[6-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide?

The canonical SMILES for 2-[[6-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide is COc1ccc(NC(=O)CSc2nc3ccc(/N=C/c4cc(Cl)ccc4O)cc3s2)c([N+](=O)[O-])c1.

What is the InChIKey of 2-[[6-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide?

The InChIKey is HWXXKIFEINTMAD-OPEKNORGSA-N. The full InChI is InChI=1S/C23H17ClN4O5S2/c1-33-16-4-6-17(19(10-16)28(31)32)26-22(30)12-34-23-27-18-5-3-15(9-21(18)35-23)25-11-13-8-14(24)2-7-20(13)29/h2-11,29H,12H2,1H3,(H,26,30)/b25-11+.

What are the key properties of 2-[[6-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide?

2-[[6-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide has a molecular weight of 529.00 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide is sourced from PubChem (CID 135845975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).