[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium perchlorate

C19H14ClIN2O6S2 — CID 87393973

About [4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium perchlorate

[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium perchlorate (PubChem CID 87393973) has the molecular formula C19H14ClIN2O6S2 and a molecular weight of 592.82 g/mol. Its IUPAC name is [4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium perchlorate.

Molecular Properties

• Compound Name: [4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium perchlorate
• PubChem CID: 87393973
• Molecular Formula: C19H14ClIN2O6S2
• Molecular Weight: 592.82 g/mol
• Exact Mass: 591.90
• IUPAC Name: [4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium perchlorate
• SMILES: COc1ccc2nc(NC(=O)c3ccc([I+]c4cccs4)cc3)sc2c1.[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C19H13IN2O2S2.ClHO4/c1-24-14-8-9-15-16(11-14)26-19(21-15)22-18(23)12-4-6-13(7-5-12)20-17-3-2-10-25-17;2-1(3,4)5/h2-11H,1H3;(H,2,3,4,5)
• InChIKey: KJXZHUHTBSIGEO-UHFFFAOYSA-N
• XLogP: -3.01
• TPSA: 143.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.82
LogP ≤ 5	-3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium perchlorate?

The IUPAC name of [4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium perchlorate (CID 87393973) is [4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium perchlorate.

What is the SMILES notation for [4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium perchlorate?

The canonical SMILES for [4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium perchlorate is COc1ccc2nc(NC(=O)c3ccc([I+]c4cccs4)cc3)sc2c1.[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of [4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium perchlorate?

The InChIKey is KJXZHUHTBSIGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13IN2O2S2.ClHO4/c1-24-14-8-9-15-16(11-14)26-19(21-15)22-18(23)12-4-6-13(7-5-12)20-17-3-2-10-25-17;2-1(3,4)5/h2-11H,1H3;(H,2,3,4,5).

What are the key properties of [4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium perchlorate?

[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium perchlorate has a molecular weight of 592.82 g/mol, XLogP of -3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium perchlorate is sourced from PubChem (CID 87393973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).