[3-[2-isocyano-2-[3-(3-methoxybutyl)-1,3-benzothiazol-2-ylidene]ethyl]peroxy-2-[[2-isocyano-2-[3-(3-methoxybutyl)-1,3-benzothiazol-2-ylidene]ethyl]peroxymethyl]-2-methylpropyl] prop-2-enoate

C38H46N4O8S2 — CID 76619824

IUPAC[3-[2-isocyano-2-[3-(3-methoxybutyl)-1,3-benzothiazol-2-ylidene]ethyl]peroxy-2-[[2-isocyano-2-[3-(3-methoxybutyl)-1,3-benzothiazol-2-ylidene]ethyl]peroxymethyl]-2-methylpropyl] prop-2-enoate
SMILES[C-]#[N+]C(COOCC(C)(COOCC([N+]#[C-])=C1Sc2ccccc2N1CCC(C)OC)COC(=O)C=C)=C1Sc2ccccc2N1CCC(C)OC
InChIInChI=1S/C38H46N4O8S2/c1-9-35(43)46-24-38(4,25-49-47-22-29(39-5)36-41(20-18-27(2)44-7)31-14-10-12-16-33(31)51-36)26-50-48-23-30(40-6)37-42(21-19-28(3)45-8)32-15-11-13-17-34(32)52-37/h9-17,27-28H,1,18-26H2,2-4,7-8H3
InChIKeyCZYPXFTZKDUTNS-UHFFFAOYSA-N
MW750.94 g/mol
LogP7.87
Rot. Bonds21

About [3-[2-isocyano-2-[3-(3-methoxybutyl)-1,3-benzothiazol-2-ylidene]ethyl]peroxy-2-[[2-isocyano-2-[3-(3-methoxybutyl)-1,3-benzothiazol-2-ylidene]ethyl]peroxymethyl]-2-methylpropyl] prop-2-enoate

[3-[2-isocyano-2-[3-(3-methoxybutyl)-1,3-benzothiazol-2-ylidene]ethyl]peroxy-2-[[2-isocyano-2-[3-(3-methoxybutyl)-1,3-benzothiazol-2-ylidene]ethyl]peroxymethyl]-2-methylpropyl] prop-2-enoate (PubChem CID 76619824) has the molecular formula C38H46N4O8S2 and a molecular weight of 750.94 g/mol. Its IUPAC name is [3-[2-isocyano-2-[3-(3-methoxybutyl)-1,3-benzothiazol-2-ylidene]ethyl]peroxy-2-[[2-isocyano-2-[3-(3-methoxybutyl)-1,3-benzothiazol-2-ylidene]ethyl]peroxymethyl]-2-methylpropyl] prop-2-enoate.

Molecular Properties

Compound Name[3-[2-isocyano-2-[3-(3-methoxybutyl)-1,3-benzothiazol-2-ylidene]ethyl]peroxy-2-[[2-isocyano-2-[3-(3-methoxybutyl)-1,3-benzothiazol-2-ylidene]ethyl]peroxymethyl]-2-methylpropyl] prop-2-enoate
PubChem CID76619824
Molecular FormulaC38H46N4O8S2
Molecular Weight750.94 g/mol
Exact Mass750.28
IUPAC Name[3-[2-isocyano-2-[3-(3-methoxybutyl)-1,3-benzothiazol-2-ylidene]ethyl]peroxy-2-[[2-isocyano-2-[3-(3-methoxybutyl)-1,3-benzothiazol-2-ylidene]ethyl]peroxymethyl]-2-methylpropyl] prop-2-enoate
SMILES[C-]#[N+]C(COOCC(C)(COOCC([N+]#[C-])=C1Sc2ccccc2N1CCC(C)OC)COC(=O)C=C)=C1Sc2ccccc2N1CCC(C)OC
InChIInChI=1S/C38H46N4O8S2/c1-9-35(43)46-24-38(4,25-49-47-22-29(39-5)36-41(20-18-27(2)44-7)31-14-10-12-16-33(31)51-36)26-50-48-23-30(40-6)37-42(21-19-28(3)45-8)32-15-11-13-17-34(32)52-37/h9-17,27-28H,1,18-26H2,2-4,7-8H3
InChIKeyCZYPXFTZKDUTNS-UHFFFAOYSA-N
XLogP7.87
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.94
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[2-isocyano-2-[3-(3-methoxybutyl)-1,3-benzothiazol-2-ylidene]ethyl]peroxy-2-[[2-isocyano-2-[3-(3-methoxybutyl)-1,3-benzothiazol-2-ylidene]ethyl]peroxymethyl]-2-methylpropyl] prop-2-enoate?
The IUPAC name of [3-[2-isocyano-2-[3-(3-methoxybutyl)-1,3-benzothiazol-2-ylidene]ethyl]peroxy-2-[[2-isocyano-2-[3-(3-methoxybutyl)-1,3-benzothiazol-2-ylidene]ethyl]peroxymethyl]-2-methylpropyl] prop-2-enoate (CID 76619824) is [3-[2-isocyano-2-[3-(3-methoxybutyl)-1,3-benzothiazol-2-ylidene]ethyl]peroxy-2-[[2-isocyano-2-[3-(3-methoxybutyl)-1,3-benzothiazol-2-ylidene]ethyl]peroxymethyl]-2-methylpropyl] prop-2-enoate.
What is the SMILES notation for [3-[2-isocyano-2-[3-(3-methoxybutyl)-1,3-benzothiazol-2-ylidene]ethyl]peroxy-2-[[2-isocyano-2-[3-(3-methoxybutyl)-1,3-benzothiazol-2-ylidene]ethyl]peroxymethyl]-2-methylpropyl] prop-2-enoate?
The canonical SMILES for [3-[2-isocyano-2-[3-(3-methoxybutyl)-1,3-benzothiazol-2-ylidene]ethyl]peroxy-2-[[2-isocyano-2-[3-(3-methoxybutyl)-1,3-benzothiazol-2-ylidene]ethyl]peroxymethyl]-2-methylpropyl] prop-2-enoate is [C-]#[N+]C(COOCC(C)(COOCC([N+]#[C-])=C1Sc2ccccc2N1CCC(C)OC)COC(=O)C=C)=C1Sc2ccccc2N1CCC(C)OC.
What is the InChIKey of [3-[2-isocyano-2-[3-(3-methoxybutyl)-1,3-benzothiazol-2-ylidene]ethyl]peroxy-2-[[2-isocyano-2-[3-(3-methoxybutyl)-1,3-benzothiazol-2-ylidene]ethyl]peroxymethyl]-2-methylpropyl] prop-2-enoate?
The InChIKey is CZYPXFTZKDUTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N4O8S2/c1-9-35(43)46-24-38(4,25-49-47-22-29(39-5)36-41(20-18-27(2)44-7)31-14-10-12-16-33(31)51-36)26-50-48-23-30(40-6)37-42(21-19-28(3)45-8)32-15-11-13-17-34(32)52-37/h9-17,27-28H,1,18-26H2,2-4,7-8H3.
What are the key properties of [3-[2-isocyano-2-[3-(3-methoxybutyl)-1,3-benzothiazol-2-ylidene]ethyl]peroxy-2-[[2-isocyano-2-[3-(3-methoxybutyl)-1,3-benzothiazol-2-ylidene]ethyl]peroxymethyl]-2-methylpropyl] prop-2-enoate?
[3-[2-isocyano-2-[3-(3-methoxybutyl)-1,3-benzothiazol-2-ylidene]ethyl]peroxy-2-[[2-isocyano-2-[3-(3-methoxybutyl)-1,3-benzothiazol-2-ylidene]ethyl]peroxymethyl]-2-methylpropyl] prop-2-enoate has a molecular weight of 750.94 g/mol, XLogP of 7.87, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-isocyano-2-[3-(3-methoxybutyl)-1,3-benzothiazol-2-ylidene]ethyl]peroxy-2-[[2-isocyano-2-[3-(3-methoxybutyl)-1,3-benzothiazol-2-ylidene]ethyl]peroxymethyl]-2-methylpropyl] prop-2-enoate is sourced from PubChem (CID 76619824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).