[(E,2S)-1-[[1-[[7-(2,2-difluoroethoxy)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid

C25H27F2N5O6S — CID 146347849

About [(E,2S)-1-[[1-[[7-(2,2-difluoroethoxy)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid

[(E,2S)-1-[[1-[[7-(2,2-difluoroethoxy)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid (PubChem CID 146347849) has the molecular formula C25H27F2N5O6S and a molecular weight of 563.58 g/mol. Its IUPAC name is [(E,2S)-1-[[1-[[7-(2,2-difluoroethoxy)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(E,2S)-1-[[1-[[7-(2,2-difluoroethoxy)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid
• PubChem CID: 146347849
• Molecular Formula: C25H27F2N5O6S
• Molecular Weight: 563.58 g/mol
• Exact Mass: 563.17
• IUPAC Name: [(E,2S)-1-[[1-[[7-(2,2-difluoroethoxy)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid
• SMILES: CN(C)C(=O)/C=C/CC[C@H](NC(=O)O)C(=O)Nc1cccn(Cc2nc3cccc(OCC(F)F)c3s2)c1=O
• InChI: InChI=1S/C25H27F2N5O6S/c1-31(2)21(33)11-4-3-7-16(30-25(36)37)23(34)29-17-9-6-12-32(24(17)35)13-20-28-15-8-5-10-18(22(15)39-20)38-14-19(26)27/h4-6,8-12,16,19,30H,3,7,13-14H2,1-2H3,(H,29,34)(H,36,37)/b11-4+/t16-/m0/s1
• InChIKey: BLWWKMKLLBATSI-VBGPOXQHSA-N
• XLogP: 3.15
• TPSA: 142.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.58
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(E,2S)-1-[[1-[[7-(2,2-difluoroethoxy)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid (CID 146347849) is [(E,2S)-1-[[1-[[7-(2,2-difluoroethoxy)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid.

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

The canonical SMILES for [(E,2S)-1-[[1-[[7-(2,2-difluoroethoxy)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid is CN(C)C(=O)/C=C/CC[C@H](NC(=O)O)C(=O)Nc1cccn(Cc2nc3cccc(OCC(F)F)c3s2)c1=O.

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

The InChIKey is BLWWKMKLLBATSI-VBGPOXQHSA-N. The full InChI is InChI=1S/C25H27F2N5O6S/c1-31(2)21(33)11-4-3-7-16(30-25(36)37)23(34)29-17-9-6-12-32(24(17)35)13-20-28-15-8-5-10-18(22(15)39-20)38-14-19(26)27/h4-6,8-12,16,19,30H,3,7,13-14H2,1-2H3,(H,29,34)(H,36,37)/b11-4+/t16-/m0/s1.

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

[(E,2S)-1-[[1-[[7-(2,2-difluoroethoxy)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid has a molecular weight of 563.58 g/mol, XLogP of 3.15, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,2S)-1-[[1-[[7-(2,2-difluoroethoxy)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid is sourced from PubChem (CID 146347849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).