N-[4-(1,3,2-dioxaborinan-2-yl)phenyl]-2-[(4E)-4-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-2-[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]sulfanylacetamide

C38H39BN3O5S+ — CID 153467504

About N-[4-(1,3,2-dioxaborinan-2-yl)phenyl]-2-[(4E)-4-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-2-[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]sulfanylacetamide

N-[4-(1,3,2-dioxaborinan-2-yl)phenyl]-2-[(4E)-4-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-2-[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]sulfanylacetamide (PubChem CID 153467504) has the molecular formula C38H39BN3O5S+ and a molecular weight of 660.63 g/mol. Its IUPAC name is N-[4-(1,3,2-dioxaborinan-2-yl)phenyl]-2-[(4E)-4-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-2-[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-[4-(1,3,2-dioxaborinan-2-yl)phenyl]-2-[(4E)-4-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-2-[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]sulfanylacetamide
• PubChem CID: 153467504
• Molecular Formula: C38H39BN3O5S+
• Molecular Weight: 660.63 g/mol
• Exact Mass: 660.27
• IUPAC Name: N-[4-(1,3,2-dioxaborinan-2-yl)phenyl]-2-[(4E)-4-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-2-[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]sulfanylacetamide
• SMILES: CCN1/C(=C/C2=C(SCC(=O)Nc3ccc(B4OCCCO4)cc3)/C(=C/c3oc4ccccc4[n+]3CC)C2=O)C(C)(C)c2ccccc21
• InChI: InChI=1S/C38H38BN3O5S/c1-5-41-30-13-8-7-12-29(30)38(3,4)33(41)22-27-36(44)28(23-35-42(6-2)31-14-9-10-15-32(31)47-35)37(27)48-24-34(43)40-26-18-16-25(17-19-26)39-45-20-11-21-46-39/h7-10,12-19,22-23H,5-6,11,20-21,24H2,1-4H3/p+1
• InChIKey: RCECSBIJZPYJSV-UHFFFAOYSA-O
• XLogP: 6.17
• TPSA: 84.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.63
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3,2-dioxaborinan-2-yl)phenyl]-2-[(4E)-4-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-2-[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]sulfanylacetamide?

The IUPAC name of N-[4-(1,3,2-dioxaborinan-2-yl)phenyl]-2-[(4E)-4-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-2-[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]sulfanylacetamide (CID 153467504) is N-[4-(1,3,2-dioxaborinan-2-yl)phenyl]-2-[(4E)-4-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-2-[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]sulfanylacetamide.

What is the SMILES notation for N-[4-(1,3,2-dioxaborinan-2-yl)phenyl]-2-[(4E)-4-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-2-[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]sulfanylacetamide?

The canonical SMILES for N-[4-(1,3,2-dioxaborinan-2-yl)phenyl]-2-[(4E)-4-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-2-[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]sulfanylacetamide is CCN1/C(=C/C2=C(SCC(=O)Nc3ccc(B4OCCCO4)cc3)/C(=C/c3oc4ccccc4[n+]3CC)C2=O)C(C)(C)c2ccccc21.

What is the InChIKey of N-[4-(1,3,2-dioxaborinan-2-yl)phenyl]-2-[(4E)-4-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-2-[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]sulfanylacetamide?

The InChIKey is RCECSBIJZPYJSV-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H38BN3O5S/c1-5-41-30-13-8-7-12-29(30)38(3,4)33(41)22-27-36(44)28(23-35-42(6-2)31-14-9-10-15-32(31)47-35)37(27)48-24-34(43)40-26-18-16-25(17-19-26)39-45-20-11-21-46-39/h7-10,12-19,22-23H,5-6,11,20-21,24H2,1-4H3/p+1.

What are the key properties of N-[4-(1,3,2-dioxaborinan-2-yl)phenyl]-2-[(4E)-4-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-2-[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]sulfanylacetamide?

N-[4-(1,3,2-dioxaborinan-2-yl)phenyl]-2-[(4E)-4-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-2-[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]sulfanylacetamide has a molecular weight of 660.63 g/mol, XLogP of 6.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1,3,2-dioxaborinan-2-yl)phenyl]-2-[(4E)-4-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-2-[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]sulfanylacetamide is sourced from PubChem (CID 153467504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).