N-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide

C26H19N3O3S2 — CID 23098492

About N-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide

N-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide (PubChem CID 23098492) has the molecular formula C26H19N3O3S2 and a molecular weight of 485.59 g/mol. Its IUPAC name is N-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide
• PubChem CID: 23098492
• Molecular Formula: C26H19N3O3S2
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.09
• IUPAC Name: N-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide
• SMILES: O=C(Nc1ccc(SC(C(=O)Nc2nc3ccccc3s2)c2ccccc2)cc1)c1ccco1
• InChI: InChI=1S/C26H19N3O3S2/c30-24(21-10-6-16-32-21)27-18-12-14-19(15-13-18)33-23(17-7-2-1-3-8-17)25(31)29-26-28-20-9-4-5-11-22(20)34-26/h1-16,23H,(H,27,30)(H,28,29,31)
• InChIKey: KWRAASLWVCKKRF-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 84.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide?

The IUPAC name of N-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide (CID 23098492) is N-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide.

What is the SMILES notation for N-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide?

The canonical SMILES for N-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide is O=C(Nc1ccc(SC(C(=O)Nc2nc3ccccc3s2)c2ccccc2)cc1)c1ccco1.

What is the InChIKey of N-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide?

The InChIKey is KWRAASLWVCKKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O3S2/c30-24(21-10-6-16-32-21)27-18-12-14-19(15-13-18)33-23(17-7-2-1-3-8-17)25(31)29-26-28-20-9-4-5-11-22(20)34-26/h1-16,23H,(H,27,30)(H,28,29,31).

What are the key properties of N-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide?

N-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide has a molecular weight of 485.59 g/mol, XLogP of 6.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide is sourced from PubChem (CID 23098492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).