N-[(2S,4R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4,5-dihydroxypentoxy]-6-methyl-2H-1,3-benzothiazole-3-carboxamide

C23H28ClFN4O5S — CID 90988351

About N-[(2S,4R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4,5-dihydroxypentoxy]-6-methyl-2H-1,3-benzothiazole-3-carboxamide

N-[(2S,4R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4,5-dihydroxypentoxy]-6-methyl-2H-1,3-benzothiazole-3-carboxamide (PubChem CID 90988351) has the molecular formula C23H28ClFN4O5S and a molecular weight of 527.02 g/mol. Its IUPAC name is N-[(2S,4R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4,5-dihydroxypentoxy]-6-methyl-2H-1,3-benzothiazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,4R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4,5-dihydroxypentoxy]-6-methyl-2H-1,3-benzothiazole-3-carboxamide
• PubChem CID: 90988351
• Molecular Formula: C23H28ClFN4O5S
• Molecular Weight: 527.02 g/mol
• Exact Mass: 526.15
• IUPAC Name: N-[(2S,4R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4,5-dihydroxypentoxy]-6-methyl-2H-1,3-benzothiazole-3-carboxamide
• SMILES: CC(=O)N(NCc1cccc(F)c1Cl)[C@H](CONC(=O)N1CSc2cc(C)ccc21)C[C@@H](O)CO
• InChI: InChI=1S/C23H28ClFN4O5S/c1-14-6-7-20-21(8-14)35-13-28(20)23(33)27-34-12-17(9-18(32)11-30)29(15(2)31)26-10-16-4-3-5-19(25)22(16)24/h3-8,17-18,26,30,32H,9-13H2,1-2H3,(H,27,33)/t17-,18+/m0/s1
• InChIKey: ALORADUHSLVBSD-ZWKOTPCHSA-N
• XLogP: 2.96
• TPSA: 114.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.02
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4,5-dihydroxypentoxy]-6-methyl-2H-1,3-benzothiazole-3-carboxamide?

The IUPAC name of N-[(2S,4R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4,5-dihydroxypentoxy]-6-methyl-2H-1,3-benzothiazole-3-carboxamide (CID 90988351) is N-[(2S,4R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4,5-dihydroxypentoxy]-6-methyl-2H-1,3-benzothiazole-3-carboxamide.

What is the SMILES notation for N-[(2S,4R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4,5-dihydroxypentoxy]-6-methyl-2H-1,3-benzothiazole-3-carboxamide?

The canonical SMILES for N-[(2S,4R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4,5-dihydroxypentoxy]-6-methyl-2H-1,3-benzothiazole-3-carboxamide is CC(=O)N(NCc1cccc(F)c1Cl)[C@H](CONC(=O)N1CSc2cc(C)ccc21)C[C@@H](O)CO.

What is the InChIKey of N-[(2S,4R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4,5-dihydroxypentoxy]-6-methyl-2H-1,3-benzothiazole-3-carboxamide?

The InChIKey is ALORADUHSLVBSD-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H28ClFN4O5S/c1-14-6-7-20-21(8-14)35-13-28(20)23(33)27-34-12-17(9-18(32)11-30)29(15(2)31)26-10-16-4-3-5-19(25)22(16)24/h3-8,17-18,26,30,32H,9-13H2,1-2H3,(H,27,33)/t17-,18+/m0/s1.

What are the key properties of N-[(2S,4R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4,5-dihydroxypentoxy]-6-methyl-2H-1,3-benzothiazole-3-carboxamide?

N-[(2S,4R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4,5-dihydroxypentoxy]-6-methyl-2H-1,3-benzothiazole-3-carboxamide has a molecular weight of 527.02 g/mol, XLogP of 2.96, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,4R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4,5-dihydroxypentoxy]-6-methyl-2H-1,3-benzothiazole-3-carboxamide is sourced from PubChem (CID 90988351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).