methyl N-[(E)-1-[[1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate

C26H28FN5O5S — CID 170076569

About methyl N-[(E)-1-[[1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate

methyl N-[(E)-1-[[1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate (PubChem CID 170076569) has the molecular formula C26H28FN5O5S and a molecular weight of 541.61 g/mol. Its IUPAC name is methyl N-[(E)-1-[[1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(E)-1-[[1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate
• PubChem CID: 170076569
• Molecular Formula: C26H28FN5O5S
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.18
• IUPAC Name: methyl N-[(E)-1-[[1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate
• SMILES: COC(=O)NC(CC/C=C/C(=O)N1CCCC1)C(=O)Nc1cccn(Cc2nc3cc(F)ccc3s2)c1=O
• InChI: InChI=1S/C26H28FN5O5S/c1-37-26(36)30-18(7-2-3-9-23(33)31-12-4-5-13-31)24(34)29-19-8-6-14-32(25(19)35)16-22-28-20-15-17(27)10-11-21(20)38-22/h3,6,8-11,14-15,18H,2,4-5,7,12-13,16H2,1H3,(H,29,34)(H,30,36)/b9-3+
• InChIKey: SKDCSVDPGFBHEU-YCRREMRBSA-N
• XLogP: 3.27
• TPSA: 122.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
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 methyl N-[(E)-1-[[1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate?

The IUPAC name of methyl N-[(E)-1-[[1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate (CID 170076569) is methyl N-[(E)-1-[[1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate.

What is the SMILES notation for methyl N-[(E)-1-[[1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate?

The canonical SMILES for methyl N-[(E)-1-[[1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate is COC(=O)NC(CC/C=C/C(=O)N1CCCC1)C(=O)Nc1cccn(Cc2nc3cc(F)ccc3s2)c1=O.

What is the InChIKey of methyl N-[(E)-1-[[1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate?

The InChIKey is SKDCSVDPGFBHEU-YCRREMRBSA-N. The full InChI is InChI=1S/C26H28FN5O5S/c1-37-26(36)30-18(7-2-3-9-23(33)31-12-4-5-13-31)24(34)29-19-8-6-14-32(25(19)35)16-22-28-20-15-17(27)10-11-21(20)38-22/h3,6,8-11,14-15,18H,2,4-5,7,12-13,16H2,1H3,(H,29,34)(H,30,36)/b9-3+.

What are the key properties of methyl N-[(E)-1-[[1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate?

methyl N-[(E)-1-[[1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate has a molecular weight of 541.61 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(E)-1-[[1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate is sourced from PubChem (CID 170076569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).