2-[2-[3-[isocyano-[3-(3-methylpentyl)-1,3-benzothiazol-2-ylidene]methyl]peroxypropoxy]ethoxy]ethyl 2-cyano-2-[3-(3-prop-2-enoyloxypropyl)-1,3-benzothiazol-2-ylidene]acetate

C38H44N4O8S2 — CID 76619831

IUPAC2-[2-[3-[isocyano-[3-(3-methylpentyl)-1,3-benzothiazol-2-ylidene]methyl]peroxypropoxy]ethoxy]ethyl 2-cyano-2-[3-(3-prop-2-enoyloxypropyl)-1,3-benzothiazol-2-ylidene]acetate
SMILES[C-]#[N+]C(OOCCCOCCOCCOC(=O)C(C#N)=C1Sc2ccccc2N1CCCOC(=O)C=C)=C1Sc2ccccc2N1CCC(C)CC
InChIInChI=1S/C38H44N4O8S2/c1-5-28(3)17-19-42-31-14-8-10-16-33(31)52-37(42)35(40-4)50-49-22-12-20-45-23-24-46-25-26-48-38(44)29(27-39)36-41(18-11-21-47-34(43)6-2)30-13-7-9-15-32(30)51-36/h6-10,13-16,28H,2,5,11-12,17-26H2,1,3H3
InChIKeyQGXIGEQYKNDIRB-UHFFFAOYSA-N
MW748.92 g/mol
LogP7.46
Rot. Bonds22

About 2-[2-[3-[isocyano-[3-(3-methylpentyl)-1,3-benzothiazol-2-ylidene]methyl]peroxypropoxy]ethoxy]ethyl 2-cyano-2-[3-(3-prop-2-enoyloxypropyl)-1,3-benzothiazol-2-ylidene]acetate

2-[2-[3-[isocyano-[3-(3-methylpentyl)-1,3-benzothiazol-2-ylidene]methyl]peroxypropoxy]ethoxy]ethyl 2-cyano-2-[3-(3-prop-2-enoyloxypropyl)-1,3-benzothiazol-2-ylidene]acetate (PubChem CID 76619831) has the molecular formula C38H44N4O8S2 and a molecular weight of 748.92 g/mol. Its IUPAC name is 2-[2-[3-[isocyano-[3-(3-methylpentyl)-1,3-benzothiazol-2-ylidene]methyl]peroxypropoxy]ethoxy]ethyl 2-cyano-2-[3-(3-prop-2-enoyloxypropyl)-1,3-benzothiazol-2-ylidene]acetate.

Molecular Properties

Compound Name2-[2-[3-[isocyano-[3-(3-methylpentyl)-1,3-benzothiazol-2-ylidene]methyl]peroxypropoxy]ethoxy]ethyl 2-cyano-2-[3-(3-prop-2-enoyloxypropyl)-1,3-benzothiazol-2-ylidene]acetate
PubChem CID76619831
Molecular FormulaC38H44N4O8S2
Molecular Weight748.92 g/mol
Exact Mass748.26
IUPAC Name2-[2-[3-[isocyano-[3-(3-methylpentyl)-1,3-benzothiazol-2-ylidene]methyl]peroxypropoxy]ethoxy]ethyl 2-cyano-2-[3-(3-prop-2-enoyloxypropyl)-1,3-benzothiazol-2-ylidene]acetate
SMILES[C-]#[N+]C(OOCCCOCCOCCOC(=O)C(C#N)=C1Sc2ccccc2N1CCCOC(=O)C=C)=C1Sc2ccccc2N1CCC(C)CC
InChIInChI=1S/C38H44N4O8S2/c1-5-28(3)17-19-42-31-14-8-10-16-33(31)52-37(42)35(40-4)50-49-22-12-20-45-23-24-46-25-26-48-38(44)29(27-39)36-41(18-11-21-47-34(43)6-2)30-13-7-9-15-32(30)51-36/h6-10,13-16,28H,2,5,11-12,17-26H2,1,3H3
InChIKeyQGXIGEQYKNDIRB-UHFFFAOYSA-N
XLogP7.46
TPSA124.15 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.92
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[isocyano-[3-(3-methylpentyl)-1,3-benzothiazol-2-ylidene]methyl]peroxypropoxy]ethoxy]ethyl 2-cyano-2-[3-(3-prop-2-enoyloxypropyl)-1,3-benzothiazol-2-ylidene]acetate?
The IUPAC name of 2-[2-[3-[isocyano-[3-(3-methylpentyl)-1,3-benzothiazol-2-ylidene]methyl]peroxypropoxy]ethoxy]ethyl 2-cyano-2-[3-(3-prop-2-enoyloxypropyl)-1,3-benzothiazol-2-ylidene]acetate (CID 76619831) is 2-[2-[3-[isocyano-[3-(3-methylpentyl)-1,3-benzothiazol-2-ylidene]methyl]peroxypropoxy]ethoxy]ethyl 2-cyano-2-[3-(3-prop-2-enoyloxypropyl)-1,3-benzothiazol-2-ylidene]acetate.
What is the SMILES notation for 2-[2-[3-[isocyano-[3-(3-methylpentyl)-1,3-benzothiazol-2-ylidene]methyl]peroxypropoxy]ethoxy]ethyl 2-cyano-2-[3-(3-prop-2-enoyloxypropyl)-1,3-benzothiazol-2-ylidene]acetate?
The canonical SMILES for 2-[2-[3-[isocyano-[3-(3-methylpentyl)-1,3-benzothiazol-2-ylidene]methyl]peroxypropoxy]ethoxy]ethyl 2-cyano-2-[3-(3-prop-2-enoyloxypropyl)-1,3-benzothiazol-2-ylidene]acetate is [C-]#[N+]C(OOCCCOCCOCCOC(=O)C(C#N)=C1Sc2ccccc2N1CCCOC(=O)C=C)=C1Sc2ccccc2N1CCC(C)CC.
What is the InChIKey of 2-[2-[3-[isocyano-[3-(3-methylpentyl)-1,3-benzothiazol-2-ylidene]methyl]peroxypropoxy]ethoxy]ethyl 2-cyano-2-[3-(3-prop-2-enoyloxypropyl)-1,3-benzothiazol-2-ylidene]acetate?
The InChIKey is QGXIGEQYKNDIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N4O8S2/c1-5-28(3)17-19-42-31-14-8-10-16-33(31)52-37(42)35(40-4)50-49-22-12-20-45-23-24-46-25-26-48-38(44)29(27-39)36-41(18-11-21-47-34(43)6-2)30-13-7-9-15-32(30)51-36/h6-10,13-16,28H,2,5,11-12,17-26H2,1,3H3.
What are the key properties of 2-[2-[3-[isocyano-[3-(3-methylpentyl)-1,3-benzothiazol-2-ylidene]methyl]peroxypropoxy]ethoxy]ethyl 2-cyano-2-[3-(3-prop-2-enoyloxypropyl)-1,3-benzothiazol-2-ylidene]acetate?
2-[2-[3-[isocyano-[3-(3-methylpentyl)-1,3-benzothiazol-2-ylidene]methyl]peroxypropoxy]ethoxy]ethyl 2-cyano-2-[3-(3-prop-2-enoyloxypropyl)-1,3-benzothiazol-2-ylidene]acetate has a molecular weight of 748.92 g/mol, XLogP of 7.46, 22 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[isocyano-[3-(3-methylpentyl)-1,3-benzothiazol-2-ylidene]methyl]peroxypropoxy]ethoxy]ethyl 2-cyano-2-[3-(3-prop-2-enoyloxypropyl)-1,3-benzothiazol-2-ylidene]acetate is sourced from PubChem (CID 76619831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).