5-(1,3-benzothiazol-2-yl)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]thiophene-2-carboxamide

C23H18N4O2S2 — CID 55855134

About 5-(1,3-benzothiazol-2-yl)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]thiophene-2-carboxamide

5-(1,3-benzothiazol-2-yl)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]thiophene-2-carboxamide (PubChem CID 55855134) has the molecular formula C23H18N4O2S2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-(1,3-benzothiazol-2-yl)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]thiophene-2-carboxamide
• PubChem CID: 55855134
• Molecular Formula: C23H18N4O2S2
• Molecular Weight: 446.56 g/mol
• Exact Mass: 446.09
• IUPAC Name: 5-(1,3-benzothiazol-2-yl)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]thiophene-2-carboxamide
• SMILES: Cn1ccnc1COc1ccc(NC(=O)c2ccc(-c3nc4ccccc4s3)s2)cc1
• InChI: InChI=1S/C23H18N4O2S2/c1-27-13-12-24-21(27)14-29-16-8-6-15(7-9-16)25-22(28)19-10-11-20(30-19)23-26-17-4-2-3-5-18(17)31-23/h2-13H,14H2,1H3,(H,25,28)
• InChIKey: DJPNVDNFJRQIMN-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.56
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]thiophene-2-carboxamide?

The IUPAC name of 5-(1,3-benzothiazol-2-yl)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]thiophene-2-carboxamide (CID 55855134) is 5-(1,3-benzothiazol-2-yl)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]thiophene-2-carboxamide?

The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]thiophene-2-carboxamide is Cn1ccnc1COc1ccc(NC(=O)c2ccc(-c3nc4ccccc4s3)s2)cc1.

What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]thiophene-2-carboxamide?

The InChIKey is DJPNVDNFJRQIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2S2/c1-27-13-12-24-21(27)14-29-16-8-6-15(7-9-16)25-22(28)19-10-11-20(30-19)23-26-17-4-2-3-5-18(17)31-23/h2-13H,14H2,1H3,(H,25,28).

What are the key properties of 5-(1,3-benzothiazol-2-yl)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]thiophene-2-carboxamide?

5-(1,3-benzothiazol-2-yl)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]thiophene-2-carboxamide has a molecular weight of 446.56 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzothiazol-2-yl)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 55855134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).