(2,5-dioxopyrrolidin-1-yl) 6-[6-methyl-4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1-phenylpyrimidin-1-ium-2-yl]sulfanylhexanoate

C32H33N4O4S2+ — CID 177163770

About (2,5-dioxopyrrolidin-1-yl) 6-[6-methyl-4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1-phenylpyrimidin-1-ium-2-yl]sulfanylhexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[6-methyl-4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1-phenylpyrimidin-1-ium-2-yl]sulfanylhexanoate (PubChem CID 177163770) has the molecular formula C32H33N4O4S2+ and a molecular weight of 601.77 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[6-methyl-4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1-phenylpyrimidin-1-ium-2-yl]sulfanylhexanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 6-[6-methyl-4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1-phenylpyrimidin-1-ium-2-yl]sulfanylhexanoate
• PubChem CID: 177163770
• Molecular Formula: C32H33N4O4S2+
• Molecular Weight: 601.77 g/mol
• Exact Mass: 601.19
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 6-[6-methyl-4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1-phenylpyrimidin-1-ium-2-yl]sulfanylhexanoate
• SMILES: Cc1cc(/C=C/C=C2/Sc3ccccc3N2C)nc(SCCCCCC(=O)ON2C(=O)CCC2=O)[n+]1-c1ccccc1
• InChI: InChI=1S/C32H33N4O4S2/c1-23-22-24(12-11-17-30-34(2)26-15-8-9-16-27(26)42-30)33-32(35(23)25-13-5-3-6-14-25)41-21-10-4-7-18-31(39)40-36-28(37)19-20-29(36)38/h3,5-6,8-9,11-17,22H,4,7,10,18-21H2,1-2H3/q+1
• InChIKey: HFKKMKRTQTUBJU-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 83.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.77
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[6-methyl-4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1-phenylpyrimidin-1-ium-2-yl]sulfanylhexanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[6-methyl-4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1-phenylpyrimidin-1-ium-2-yl]sulfanylhexanoate (CID 177163770) is (2,5-dioxopyrrolidin-1-yl) 6-[6-methyl-4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1-phenylpyrimidin-1-ium-2-yl]sulfanylhexanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[6-methyl-4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1-phenylpyrimidin-1-ium-2-yl]sulfanylhexanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[6-methyl-4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1-phenylpyrimidin-1-ium-2-yl]sulfanylhexanoate is Cc1cc(/C=C/C=C2/Sc3ccccc3N2C)nc(SCCCCCC(=O)ON2C(=O)CCC2=O)[n+]1-c1ccccc1.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[6-methyl-4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1-phenylpyrimidin-1-ium-2-yl]sulfanylhexanoate?

The InChIKey is HFKKMKRTQTUBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N4O4S2/c1-23-22-24(12-11-17-30-34(2)26-15-8-9-16-27(26)42-30)33-32(35(23)25-13-5-3-6-14-25)41-21-10-4-7-18-31(39)40-36-28(37)19-20-29(36)38/h3,5-6,8-9,11-17,22H,4,7,10,18-21H2,1-2H3/q+1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[6-methyl-4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1-phenylpyrimidin-1-ium-2-yl]sulfanylhexanoate?

(2,5-dioxopyrrolidin-1-yl) 6-[6-methyl-4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1-phenylpyrimidin-1-ium-2-yl]sulfanylhexanoate has a molecular weight of 601.77 g/mol, XLogP of 6.02, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 6-[6-methyl-4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1-phenylpyrimidin-1-ium-2-yl]sulfanylhexanoate is sourced from PubChem (CID 177163770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).