ethyl 6-(1,3-benzothiazol-6-ylamino)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyridine-3-carboxylate

C26H26N4O4S — CID 90134546

About ethyl 6-(1,3-benzothiazol-6-ylamino)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyridine-3-carboxylate

ethyl 6-(1,3-benzothiazol-6-ylamino)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyridine-3-carboxylate (PubChem CID 90134546) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is ethyl 6-(1,3-benzothiazol-6-ylamino)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-(1,3-benzothiazol-6-ylamino)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyridine-3-carboxylate
• PubChem CID: 90134546
• Molecular Formula: C26H26N4O4S
• Molecular Weight: 490.59 g/mol
• Exact Mass: 490.17
• IUPAC Name: ethyl 6-(1,3-benzothiazol-6-ylamino)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1Nc1ccc(C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C26H26N4O4S/c1-5-33-25(32)19-14-27-23(30-18-10-11-20-22(12-18)35-15-28-20)13-21(19)29-17-8-6-16(7-9-17)24(31)34-26(2,3)4/h6-15H,5H2,1-4H3,(H2,27,29,30)
• InChIKey: FPCKJCLYMRJNSV-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 102.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.59
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(1,3-benzothiazol-6-ylamino)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyridine-3-carboxylate?

The IUPAC name of ethyl 6-(1,3-benzothiazol-6-ylamino)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyridine-3-carboxylate (CID 90134546) is ethyl 6-(1,3-benzothiazol-6-ylamino)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 6-(1,3-benzothiazol-6-ylamino)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyridine-3-carboxylate?

The canonical SMILES for ethyl 6-(1,3-benzothiazol-6-ylamino)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyridine-3-carboxylate is CCOC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1Nc1ccc(C(=O)OC(C)(C)C)cc1.

What is the InChIKey of ethyl 6-(1,3-benzothiazol-6-ylamino)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyridine-3-carboxylate?

The InChIKey is FPCKJCLYMRJNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S/c1-5-33-25(32)19-14-27-23(30-18-10-11-20-22(12-18)35-15-28-20)13-21(19)29-17-8-6-16(7-9-17)24(31)34-26(2,3)4/h6-15H,5H2,1-4H3,(H2,27,29,30).

What are the key properties of ethyl 6-(1,3-benzothiazol-6-ylamino)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyridine-3-carboxylate?

ethyl 6-(1,3-benzothiazol-6-ylamino)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyridine-3-carboxylate has a molecular weight of 490.59 g/mol, XLogP of 6.31, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(1,3-benzothiazol-6-ylamino)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyridine-3-carboxylate is sourced from PubChem (CID 90134546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).