N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-4-piperidin-1-ylsulfonylbenzamide

C29H23FN4O5S2 — CID 44943820

About N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-4-piperidin-1-ylsulfonylbenzamide

N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-4-piperidin-1-ylsulfonylbenzamide (PubChem CID 44943820) has the molecular formula C29H23FN4O5S2 and a molecular weight of 590.66 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-4-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

• Compound Name: N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-4-piperidin-1-ylsulfonylbenzamide
• PubChem CID: 44943820
• Molecular Formula: C29H23FN4O5S2
• Molecular Weight: 590.66 g/mol
• Exact Mass: 590.11
• IUPAC Name: N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-4-piperidin-1-ylsulfonylbenzamide
• SMILES: O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N(/N=C/c1coc2ccccc2c1=O)c1nc2ccc(F)cc2s1
• InChI: InChI=1S/C29H23FN4O5S2/c30-21-10-13-24-26(16-21)40-29(32-24)34(31-17-20-18-39-25-7-3-2-6-23(25)27(20)35)28(36)19-8-11-22(12-9-19)41(37,38)33-14-4-1-5-15-33/h2-3,6-13,16-18H,1,4-5,14-15H2/b31-17+
• InChIKey: XFWFEGAYYDFQBW-KBVAKVRCSA-N
• XLogP: 5.40
• TPSA: 113.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.66
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-4-piperidin-1-ylsulfonylbenzamide?

The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-4-piperidin-1-ylsulfonylbenzamide (CID 44943820) is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-4-piperidin-1-ylsulfonylbenzamide.

What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-4-piperidin-1-ylsulfonylbenzamide?

The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-4-piperidin-1-ylsulfonylbenzamide is O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N(/N=C/c1coc2ccccc2c1=O)c1nc2ccc(F)cc2s1.

What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-4-piperidin-1-ylsulfonylbenzamide?

The InChIKey is XFWFEGAYYDFQBW-KBVAKVRCSA-N. The full InChI is InChI=1S/C29H23FN4O5S2/c30-21-10-13-24-26(16-21)40-29(32-24)34(31-17-20-18-39-25-7-3-2-6-23(25)27(20)35)28(36)19-8-11-22(12-9-19)41(37,38)33-14-4-1-5-15-33/h2-3,6-13,16-18H,1,4-5,14-15H2/b31-17+.

What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-4-piperidin-1-ylsulfonylbenzamide?

N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-4-piperidin-1-ylsulfonylbenzamide has a molecular weight of 590.66 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-4-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 44943820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).