N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[2-[(2-hydroxyacetyl)amino]phenyl]-1,3-benzothiazol-2-yl]-2-(3-hydroxypropylsulfonyl)acetamide

C25H27FN4O7S2 — CID 138374751

About N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[2-[(2-hydroxyacetyl)amino]phenyl]-1,3-benzothiazol-2-yl]-2-(3-hydroxypropylsulfonyl)acetamide

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[2-[(2-hydroxyacetyl)amino]phenyl]-1,3-benzothiazol-2-yl]-2-(3-hydroxypropylsulfonyl)acetamide (PubChem CID 138374751) has the molecular formula C25H27FN4O7S2 and a molecular weight of 578.64 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[2-[(2-hydroxyacetyl)amino]phenyl]-1,3-benzothiazol-2-yl]-2-(3-hydroxypropylsulfonyl)acetamide.

Molecular Properties

• Compound Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[2-[(2-hydroxyacetyl)amino]phenyl]-1,3-benzothiazol-2-yl]-2-(3-hydroxypropylsulfonyl)acetamide
• PubChem CID: 138374751
• Molecular Formula: C25H27FN4O7S2
• Molecular Weight: 578.64 g/mol
• Exact Mass: 578.13
• IUPAC Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[2-[(2-hydroxyacetyl)amino]phenyl]-1,3-benzothiazol-2-yl]-2-(3-hydroxypropylsulfonyl)acetamide
• SMILES: O=C(CO)Nc1ccccc1-c1cc2sc(C(C(=O)NCC(=O)NC3CC3)S(=O)(=O)CCCO)nc2cc1F
• InChI: InChI=1S/C25H27FN4O7S2/c26-17-11-19-20(10-16(17)15-4-1-2-5-18(15)29-22(34)13-32)38-25(30-19)23(39(36,37)9-3-8-31)24(35)27-12-21(33)28-14-6-7-14/h1-2,4-5,10-11,14,23,31-32H,3,6-9,12-13H2,(H,27,35)(H,28,33)(H,29,34)
• InChIKey: WNKVZPPIVKBMMQ-UHFFFAOYSA-N
• XLogP: 1.27
• TPSA: 174.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.64
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[2-[(2-hydroxyacetyl)amino]phenyl]-1,3-benzothiazol-2-yl]-2-(3-hydroxypropylsulfonyl)acetamide?

The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[2-[(2-hydroxyacetyl)amino]phenyl]-1,3-benzothiazol-2-yl]-2-(3-hydroxypropylsulfonyl)acetamide (CID 138374751) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[2-[(2-hydroxyacetyl)amino]phenyl]-1,3-benzothiazol-2-yl]-2-(3-hydroxypropylsulfonyl)acetamide.

What is the SMILES notation for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[2-[(2-hydroxyacetyl)amino]phenyl]-1,3-benzothiazol-2-yl]-2-(3-hydroxypropylsulfonyl)acetamide?

The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[2-[(2-hydroxyacetyl)amino]phenyl]-1,3-benzothiazol-2-yl]-2-(3-hydroxypropylsulfonyl)acetamide is O=C(CO)Nc1ccccc1-c1cc2sc(C(C(=O)NCC(=O)NC3CC3)S(=O)(=O)CCCO)nc2cc1F.

What is the InChIKey of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[2-[(2-hydroxyacetyl)amino]phenyl]-1,3-benzothiazol-2-yl]-2-(3-hydroxypropylsulfonyl)acetamide?

The InChIKey is WNKVZPPIVKBMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O7S2/c26-17-11-19-20(10-16(17)15-4-1-2-5-18(15)29-22(34)13-32)38-25(30-19)23(39(36,37)9-3-8-31)24(35)27-12-21(33)28-14-6-7-14/h1-2,4-5,10-11,14,23,31-32H,3,6-9,12-13H2,(H,27,35)(H,28,33)(H,29,34).

What are the key properties of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[2-[(2-hydroxyacetyl)amino]phenyl]-1,3-benzothiazol-2-yl]-2-(3-hydroxypropylsulfonyl)acetamide?

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[2-[(2-hydroxyacetyl)amino]phenyl]-1,3-benzothiazol-2-yl]-2-(3-hydroxypropylsulfonyl)acetamide has a molecular weight of 578.64 g/mol, XLogP of 1.27, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[2-[(2-hydroxyacetyl)amino]phenyl]-1,3-benzothiazol-2-yl]-2-(3-hydroxypropylsulfonyl)acetamide is sourced from PubChem (CID 138374751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).