methyl N-[(E,2S)-1-[[1-[[7-[(2,4-difluorophenoxy)methyl]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate

C31H31F2N5O6S — CID 146363841

About methyl N-[(E,2S)-1-[[1-[[7-[(2,4-difluorophenoxy)methyl]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate

methyl N-[(E,2S)-1-[[1-[[7-[(2,4-difluorophenoxy)methyl]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 146363841) has the molecular formula C31H31F2N5O6S and a molecular weight of 639.68 g/mol. Its IUPAC name is methyl N-[(E,2S)-1-[[1-[[7-[(2,4-difluorophenoxy)methyl]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(E,2S)-1-[[1-[[7-[(2,4-difluorophenoxy)methyl]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate
• PubChem CID: 146363841
• Molecular Formula: C31H31F2N5O6S
• Molecular Weight: 639.68 g/mol
• Exact Mass: 639.20
• IUPAC Name: methyl N-[(E,2S)-1-[[1-[[7-[(2,4-difluorophenoxy)methyl]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3cccc(COc4ccc(F)cc4F)c3s2)c1=O
• InChI: InChI=1S/C31H31F2N5O6S/c1-37(2)27(39)12-5-4-9-23(36-31(42)43-3)29(40)35-24-11-7-15-38(30(24)41)17-26-34-22-10-6-8-19(28(22)45-26)18-44-25-14-13-20(32)16-21(25)33/h5-8,10-16,23H,4,9,17-18H2,1-3H3,(H,35,40)(H,36,42)/b12-5+/t23-/m0/s1
• InChIKey: XJZQGXUIXPCHKX-LHRVCSDGSA-N
• XLogP: 4.45
• TPSA: 131.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.68
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E,2S)-1-[[1-[[7-[(2,4-difluorophenoxy)methyl]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?

The IUPAC name of methyl N-[(E,2S)-1-[[1-[[7-[(2,4-difluorophenoxy)methyl]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate (CID 146363841) is methyl N-[(E,2S)-1-[[1-[[7-[(2,4-difluorophenoxy)methyl]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate.

What is the SMILES notation for methyl N-[(E,2S)-1-[[1-[[7-[(2,4-difluorophenoxy)methyl]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?

The canonical SMILES for methyl N-[(E,2S)-1-[[1-[[7-[(2,4-difluorophenoxy)methyl]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate is COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3cccc(COc4ccc(F)cc4F)c3s2)c1=O.

What is the InChIKey of methyl N-[(E,2S)-1-[[1-[[7-[(2,4-difluorophenoxy)methyl]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?

The InChIKey is XJZQGXUIXPCHKX-LHRVCSDGSA-N. The full InChI is InChI=1S/C31H31F2N5O6S/c1-37(2)27(39)12-5-4-9-23(36-31(42)43-3)29(40)35-24-11-7-15-38(30(24)41)17-26-34-22-10-6-8-19(28(22)45-26)18-44-25-14-13-20(32)16-21(25)33/h5-8,10-16,23H,4,9,17-18H2,1-3H3,(H,35,40)(H,36,42)/b12-5+/t23-/m0/s1.

What are the key properties of methyl N-[(E,2S)-1-[[1-[[7-[(2,4-difluorophenoxy)methyl]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?

methyl N-[(E,2S)-1-[[1-[[7-[(2,4-difluorophenoxy)methyl]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate has a molecular weight of 639.68 g/mol, XLogP of 4.45, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(E,2S)-1-[[1-[[7-[(2,4-difluorophenoxy)methyl]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate is sourced from PubChem (CID 146363841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).