(E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]hept-2-enediamide

C30H29F2N5O6S — CID 146348099

About (E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]hept-2-enediamide

(E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]hept-2-enediamide (PubChem CID 146348099) has the molecular formula C30H29F2N5O6S and a molecular weight of 625.65 g/mol. Its IUPAC name is (E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]hept-2-enediamide.

Molecular Properties

• Compound Name: (E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]hept-2-enediamide
• PubChem CID: 146348099
• Molecular Formula: C30H29F2N5O6S
• Molecular Weight: 625.65 g/mol
• Exact Mass: 625.18
• IUPAC Name: (E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]hept-2-enediamide
• SMILES: COCC(=O)N[C@@H](CC/C=C/C(N)=O)C(=O)Nc1cccn(Cc2nc3cccc(OCc4ccc(F)cc4F)c3s2)c1=O
• InChI: InChI=1S/C30H29F2N5O6S/c1-42-17-26(39)34-22(6-2-3-10-25(33)38)29(40)36-23-8-5-13-37(30(23)41)15-27-35-21-7-4-9-24(28(21)44-27)43-16-18-11-12-19(31)14-20(18)32/h3-5,7-14,22H,2,6,15-17H2,1H3,(H2,33,38)(H,34,39)(H,36,40)/b10-3+/t22-/m0/s1
• InChIKey: YDSVXCDJAXPNHI-NNBOSUQASA-N
• XLogP: 3.25
• TPSA: 154.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.65
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
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 (E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]hept-2-enediamide?

The IUPAC name of (E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]hept-2-enediamide (CID 146348099) is (E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]hept-2-enediamide.

What is the SMILES notation for (E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]hept-2-enediamide?

The canonical SMILES for (E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]hept-2-enediamide is COCC(=O)N[C@@H](CC/C=C/C(N)=O)C(=O)Nc1cccn(Cc2nc3cccc(OCc4ccc(F)cc4F)c3s2)c1=O.

What is the InChIKey of (E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]hept-2-enediamide?

The InChIKey is YDSVXCDJAXPNHI-NNBOSUQASA-N. The full InChI is InChI=1S/C30H29F2N5O6S/c1-42-17-26(39)34-22(6-2-3-10-25(33)38)29(40)36-23-8-5-13-37(30(23)41)15-27-35-21-7-4-9-24(28(21)44-27)43-16-18-11-12-19(31)14-20(18)32/h3-5,7-14,22H,2,6,15-17H2,1H3,(H2,33,38)(H,34,39)(H,36,40)/b10-3+/t22-/m0/s1.

What are the key properties of (E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]hept-2-enediamide?

(E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]hept-2-enediamide has a molecular weight of 625.65 g/mol, XLogP of 3.25, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]hept-2-enediamide is sourced from PubChem (CID 146348099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).