N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(4-isocyanophenyl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide

C24H23FN4O4S2 — CID 138374697

About N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(4-isocyanophenyl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(4-isocyanophenyl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide (PubChem CID 138374697) has the molecular formula C24H23FN4O4S2 and a molecular weight of 514.60 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(4-isocyanophenyl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide.

Molecular Properties

• Compound Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(4-isocyanophenyl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide
• PubChem CID: 138374697
• Molecular Formula: C24H23FN4O4S2
• Molecular Weight: 514.60 g/mol
• Exact Mass: 514.11
• IUPAC Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(4-isocyanophenyl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide
• SMILES: [C-]#[N+]c1ccc(-c2cc3nc(C(C(=O)NCC(=O)NC4CC4)S(=O)(=O)C(C)C)sc3cc2F)cc1
• InChI: InChI=1S/C24H23FN4O4S2/c1-13(2)35(32,33)22(23(31)27-12-21(30)28-16-8-9-16)24-29-19-10-17(18(25)11-20(19)34-24)14-4-6-15(26-3)7-5-14/h4-7,10-11,13,16,22H,8-9,12H2,1-2H3,(H,27,31)(H,28,30)
• InChIKey: VUKWMWQYRWWMAY-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 109.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.60
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(4-isocyanophenyl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide?

The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(4-isocyanophenyl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide (CID 138374697) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(4-isocyanophenyl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide.

What is the SMILES notation for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(4-isocyanophenyl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide?

The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(4-isocyanophenyl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide is [C-]#[N+]c1ccc(-c2cc3nc(C(C(=O)NCC(=O)NC4CC4)S(=O)(=O)C(C)C)sc3cc2F)cc1.

What is the InChIKey of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(4-isocyanophenyl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide?

The InChIKey is VUKWMWQYRWWMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O4S2/c1-13(2)35(32,33)22(23(31)27-12-21(30)28-16-8-9-16)24-29-19-10-17(18(25)11-20(19)34-24)14-4-6-15(26-3)7-5-14/h4-7,10-11,13,16,22H,8-9,12H2,1-2H3,(H,27,31)(H,28,30).

What are the key properties of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(4-isocyanophenyl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide?

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(4-isocyanophenyl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide has a molecular weight of 514.60 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(4-isocyanophenyl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide is sourced from PubChem (CID 138374697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).