(3E)-N-[4-(2-acetamido-4-fluorophenyl)-1,3-thiazol-2-yl]-3-[(3-phenoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide

C37H27FN4O3S — CID 166353605

About (3E)-N-[4-(2-acetamido-4-fluorophenyl)-1,3-thiazol-2-yl]-3-[(3-phenoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide

(3E)-N-[4-(2-acetamido-4-fluorophenyl)-1,3-thiazol-2-yl]-3-[(3-phenoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide (PubChem CID 166353605) has the molecular formula C37H27FN4O3S and a molecular weight of 626.71 g/mol. Its IUPAC name is (3E)-N-[4-(2-acetamido-4-fluorophenyl)-1,3-thiazol-2-yl]-3-[(3-phenoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide.

Molecular Properties

• Compound Name: (3E)-N-[4-(2-acetamido-4-fluorophenyl)-1,3-thiazol-2-yl]-3-[(3-phenoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
• PubChem CID: 166353605
• Molecular Formula: C37H27FN4O3S
• Molecular Weight: 626.71 g/mol
• Exact Mass: 626.18
• IUPAC Name: (3E)-N-[4-(2-acetamido-4-fluorophenyl)-1,3-thiazol-2-yl]-3-[(3-phenoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
• SMILES: CC(=O)Nc1cc(F)ccc1-c1csc(NC(=O)c2c3c(nc4ccccc24)/C(=C/c2cccc(Oc4ccccc4)c2)CC3)n1
• InChI: InChI=1S/C37H27FN4O3S/c1-22(43)39-32-20-25(38)15-17-28(32)33-21-46-37(41-33)42-36(44)34-29-12-5-6-13-31(29)40-35-24(14-16-30(34)35)18-23-8-7-11-27(19-23)45-26-9-3-2-4-10-26/h2-13,15,17-21H,14,16H2,1H3,(H,39,43)(H,41,42,44)/b24-18+
• InChIKey: WEYYRHCSHAITMB-HKOYGPOVSA-N
• XLogP: 8.99
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.71
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3E)-N-[4-(2-acetamido-4-fluorophenyl)-1,3-thiazol-2-yl]-3-[(3-phenoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide?

The IUPAC name of (3E)-N-[4-(2-acetamido-4-fluorophenyl)-1,3-thiazol-2-yl]-3-[(3-phenoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide (CID 166353605) is (3E)-N-[4-(2-acetamido-4-fluorophenyl)-1,3-thiazol-2-yl]-3-[(3-phenoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide.

What is the SMILES notation for (3E)-N-[4-(2-acetamido-4-fluorophenyl)-1,3-thiazol-2-yl]-3-[(3-phenoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide?

The canonical SMILES for (3E)-N-[4-(2-acetamido-4-fluorophenyl)-1,3-thiazol-2-yl]-3-[(3-phenoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide is CC(=O)Nc1cc(F)ccc1-c1csc(NC(=O)c2c3c(nc4ccccc24)/C(=C/c2cccc(Oc4ccccc4)c2)CC3)n1.

What is the InChIKey of (3E)-N-[4-(2-acetamido-4-fluorophenyl)-1,3-thiazol-2-yl]-3-[(3-phenoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide?

The InChIKey is WEYYRHCSHAITMB-HKOYGPOVSA-N. The full InChI is InChI=1S/C37H27FN4O3S/c1-22(43)39-32-20-25(38)15-17-28(32)33-21-46-37(41-33)42-36(44)34-29-12-5-6-13-31(29)40-35-24(14-16-30(34)35)18-23-8-7-11-27(19-23)45-26-9-3-2-4-10-26/h2-13,15,17-21H,14,16H2,1H3,(H,39,43)(H,41,42,44)/b24-18+.

What are the key properties of (3E)-N-[4-(2-acetamido-4-fluorophenyl)-1,3-thiazol-2-yl]-3-[(3-phenoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide?

(3E)-N-[4-(2-acetamido-4-fluorophenyl)-1,3-thiazol-2-yl]-3-[(3-phenoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide has a molecular weight of 626.71 g/mol, XLogP of 8.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-N-[4-(2-acetamido-4-fluorophenyl)-1,3-thiazol-2-yl]-3-[(3-phenoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide is sourced from PubChem (CID 166353605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).