6-[[6-(5-methoxy-3-pyridinyl)-2-pyridin-3-ylquinazolin-4-yl]amino]-3H-1,3-benzothiazol-2-one

C26H18N6O2S — CID 71180042

About 6-[[6-(5-methoxy-3-pyridinyl)-2-pyridin-3-ylquinazolin-4-yl]amino]-3H-1,3-benzothiazol-2-one

6-[[6-(5-methoxy-3-pyridinyl)-2-pyridin-3-ylquinazolin-4-yl]amino]-3H-1,3-benzothiazol-2-one (PubChem CID 71180042) has the molecular formula C26H18N6O2S and a molecular weight of 478.54 g/mol. Its IUPAC name is 6-[[6-(5-methoxy-3-pyridinyl)-2-pyridin-3-ylquinazolin-4-yl]amino]-3H-1,3-benzothiazol-2-one.

Molecular Properties

• Compound Name: 6-[[6-(5-methoxy-3-pyridinyl)-2-pyridin-3-ylquinazolin-4-yl]amino]-3H-1,3-benzothiazol-2-one
• PubChem CID: 71180042
• Molecular Formula: C26H18N6O2S
• Molecular Weight: 478.54 g/mol
• Exact Mass: 478.12
• IUPAC Name: 6-[[6-(5-methoxy-3-pyridinyl)-2-pyridin-3-ylquinazolin-4-yl]amino]-3H-1,3-benzothiazol-2-one
• SMILES: COc1cncc(-c2ccc3nc(-c4cccnc4)nc(Nc4ccc5[nH]c(=O)sc5c4)c3c2)c1
• InChI: InChI=1S/C26H18N6O2S/c1-34-19-9-17(13-28-14-19)15-4-6-21-20(10-15)25(32-24(30-21)16-3-2-8-27-12-16)29-18-5-7-22-23(11-18)35-26(33)31-22/h2-14H,1H3,(H,31,33)(H,29,30,32)
• InChIKey: UNWHSDSAEPBZOG-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.54
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[6-(5-methoxy-3-pyridinyl)-2-pyridin-3-ylquinazolin-4-yl]amino]-3H-1,3-benzothiazol-2-one?

The IUPAC name of 6-[[6-(5-methoxy-3-pyridinyl)-2-pyridin-3-ylquinazolin-4-yl]amino]-3H-1,3-benzothiazol-2-one (CID 71180042) is 6-[[6-(5-methoxy-3-pyridinyl)-2-pyridin-3-ylquinazolin-4-yl]amino]-3H-1,3-benzothiazol-2-one.

What is the SMILES notation for 6-[[6-(5-methoxy-3-pyridinyl)-2-pyridin-3-ylquinazolin-4-yl]amino]-3H-1,3-benzothiazol-2-one?

The canonical SMILES for 6-[[6-(5-methoxy-3-pyridinyl)-2-pyridin-3-ylquinazolin-4-yl]amino]-3H-1,3-benzothiazol-2-one is COc1cncc(-c2ccc3nc(-c4cccnc4)nc(Nc4ccc5[nH]c(=O)sc5c4)c3c2)c1.

What is the InChIKey of 6-[[6-(5-methoxy-3-pyridinyl)-2-pyridin-3-ylquinazolin-4-yl]amino]-3H-1,3-benzothiazol-2-one?

The InChIKey is UNWHSDSAEPBZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N6O2S/c1-34-19-9-17(13-28-14-19)15-4-6-21-20(10-15)25(32-24(30-21)16-3-2-8-27-12-16)29-18-5-7-22-23(11-18)35-26(33)31-22/h2-14H,1H3,(H,31,33)(H,29,30,32).

What are the key properties of 6-[[6-(5-methoxy-3-pyridinyl)-2-pyridin-3-ylquinazolin-4-yl]amino]-3H-1,3-benzothiazol-2-one?

6-[[6-(5-methoxy-3-pyridinyl)-2-pyridin-3-ylquinazolin-4-yl]amino]-3H-1,3-benzothiazol-2-one has a molecular weight of 478.54 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[6-(5-methoxy-3-pyridinyl)-2-pyridin-3-ylquinazolin-4-yl]amino]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 71180042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).