diethyl 2-[[5-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]propanedioate

C26H25F2N7O5S — CID 44600711

About diethyl 2-[[5-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]propanedioate

diethyl 2-[[5-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]propanedioate (PubChem CID 44600711) has the molecular formula C26H25F2N7O5S and a molecular weight of 585.59 g/mol. Its IUPAC name is diethyl 2-[[5-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[[5-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]propanedioate
• PubChem CID: 44600711
• Molecular Formula: C26H25F2N7O5S
• Molecular Weight: 585.59 g/mol
• Exact Mass: 585.16
• IUPAC Name: diethyl 2-[[5-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]propanedioate
• SMILES: CCNC(=O)Nc1nc2c(F)c(-c3cnc(NC(C(=O)OCC)C(=O)OCC)nc3)cc(-c3ncccc3F)c2s1
• InChI: InChI=1S/C26H25F2N7O5S/c1-4-29-25(38)35-26-34-19-17(28)14(10-15(21(19)41-26)18-16(27)8-7-9-30-18)13-11-31-24(32-12-13)33-20(22(36)39-5-2)23(37)40-6-3/h7-12,20H,4-6H2,1-3H3,(H,31,32,33)(H2,29,34,35,38)
• InChIKey: IPHNATCVKXPVEB-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 157.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.59
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[5-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]propanedioate?

The IUPAC name of diethyl 2-[[5-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]propanedioate (CID 44600711) is diethyl 2-[[5-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]propanedioate.

What is the SMILES notation for diethyl 2-[[5-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]propanedioate?

The canonical SMILES for diethyl 2-[[5-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]propanedioate is CCNC(=O)Nc1nc2c(F)c(-c3cnc(NC(C(=O)OCC)C(=O)OCC)nc3)cc(-c3ncccc3F)c2s1.

What is the InChIKey of diethyl 2-[[5-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]propanedioate?

The InChIKey is IPHNATCVKXPVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N7O5S/c1-4-29-25(38)35-26-34-19-17(28)14(10-15(21(19)41-26)18-16(27)8-7-9-30-18)13-11-31-24(32-12-13)33-20(22(36)39-5-2)23(37)40-6-3/h7-12,20H,4-6H2,1-3H3,(H,31,32,33)(H2,29,34,35,38).

What are the key properties of diethyl 2-[[5-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]propanedioate?

diethyl 2-[[5-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]propanedioate has a molecular weight of 585.59 g/mol, XLogP of 4.14, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[[5-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]propanedioate is sourced from PubChem (CID 44600711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).