tert-butyl-[2-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(furan-3-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]propan-2-yl]carbamic acid

C25H25ClFN5O5S2 — CID 87351666

About tert-butyl-[2-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(furan-3-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]propan-2-yl]carbamic acid

tert-butyl-[2-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(furan-3-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]propan-2-yl]carbamic acid (PubChem CID 87351666) has the molecular formula C25H25ClFN5O5S2 and a molecular weight of 594.09 g/mol. Its IUPAC name is tert-butyl-[2-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(furan-3-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]propan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[2-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(furan-3-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]propan-2-yl]carbamic acid
• PubChem CID: 87351666
• Molecular Formula: C25H25ClFN5O5S2
• Molecular Weight: 594.09 g/mol
• Exact Mass: 593.10
• IUPAC Name: tert-butyl-[2-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(furan-3-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]propan-2-yl]carbamic acid
• SMILES: CC(C)(C)N(C(=O)O)C(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3ccoc3)c2F)c(-c2ccnc(Cl)n2)s1
• InChI: InChI=1S/C25H25ClFN5O5S2/c1-24(2,3)32(23(33)34)25(4,5)21-30-19(20(38-21)17-9-11-28-22(26)29-17)15-7-6-8-16(18(15)27)31-39(35,36)14-10-12-37-13-14/h6-13,31H,1-5H3,(H,33,34)
• InChIKey: NFLLGJUIJICWOH-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 138.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.09
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(furan-3-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]propan-2-yl]carbamic acid?

The IUPAC name of tert-butyl-[2-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(furan-3-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]propan-2-yl]carbamic acid (CID 87351666) is tert-butyl-[2-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(furan-3-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]propan-2-yl]carbamic acid.

What is the SMILES notation for tert-butyl-[2-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(furan-3-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]propan-2-yl]carbamic acid?

The canonical SMILES for tert-butyl-[2-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(furan-3-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]propan-2-yl]carbamic acid is CC(C)(C)N(C(=O)O)C(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3ccoc3)c2F)c(-c2ccnc(Cl)n2)s1.

What is the InChIKey of tert-butyl-[2-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(furan-3-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]propan-2-yl]carbamic acid?

The InChIKey is NFLLGJUIJICWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN5O5S2/c1-24(2,3)32(23(33)34)25(4,5)21-30-19(20(38-21)17-9-11-28-22(26)29-17)15-7-6-8-16(18(15)27)31-39(35,36)14-10-12-37-13-14/h6-13,31H,1-5H3,(H,33,34).

What are the key properties of tert-butyl-[2-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(furan-3-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]propan-2-yl]carbamic acid?

tert-butyl-[2-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(furan-3-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]propan-2-yl]carbamic acid has a molecular weight of 594.09 g/mol, XLogP of 6.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[2-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(furan-3-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]propan-2-yl]carbamic acid is sourced from PubChem (CID 87351666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).