methyl 1-[4-[2,5-difluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate

C30H26F2N2O4S — CID 71264687

About methyl 1-[4-[2,5-difluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate

methyl 1-[4-[2,5-difluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 71264687) has the molecular formula C30H26F2N2O4S and a molecular weight of 548.61 g/mol. Its IUPAC name is methyl 1-[4-[2,5-difluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[4-[2,5-difluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• PubChem CID: 71264687
• Molecular Formula: C30H26F2N2O4S
• Molecular Weight: 548.61 g/mol
• Exact Mass: 548.16
• IUPAC Name: methyl 1-[4-[2,5-difluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• SMILES: COC(=O)C1(c2ccc(-c3cc(F)c(-c4snc(C)c4NC(=O)O[C@H](C)c4ccccc4)cc3F)cc2)CC1
• InChI: InChI=1S/C30H26F2N2O4S/c1-17-26(33-29(36)38-18(2)19-7-5-4-6-8-19)27(39-34-17)23-16-24(31)22(15-25(23)32)20-9-11-21(12-10-20)30(13-14-30)28(35)37-3/h4-12,15-16,18H,13-14H2,1-3H3,(H,33,36)/t18-/m1/s1
• InChIKey: SSMRWCHDZYLDIB-GOSISDBHSA-N
• XLogP: 7.58
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.61
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[2,5-difluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The IUPAC name of methyl 1-[4-[2,5-difluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 71264687) is methyl 1-[4-[2,5-difluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

What is the SMILES notation for methyl 1-[4-[2,5-difluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The canonical SMILES for methyl 1-[4-[2,5-difluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is COC(=O)C1(c2ccc(-c3cc(F)c(-c4snc(C)c4NC(=O)O[C@H](C)c4ccccc4)cc3F)cc2)CC1.

What is the InChIKey of methyl 1-[4-[2,5-difluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The InChIKey is SSMRWCHDZYLDIB-GOSISDBHSA-N. The full InChI is InChI=1S/C30H26F2N2O4S/c1-17-26(33-29(36)38-18(2)19-7-5-4-6-8-19)27(39-34-17)23-16-24(31)22(15-25(23)32)20-9-11-21(12-10-20)30(13-14-30)28(35)37-3/h4-12,15-16,18H,13-14H2,1-3H3,(H,33,36)/t18-/m1/s1.

What are the key properties of methyl 1-[4-[2,5-difluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

methyl 1-[4-[2,5-difluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 548.61 g/mol, XLogP of 7.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[4-[2,5-difluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 71264687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).