2-(oxiran-2-yloxy)ethyl 2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetate

C18H19ClN2O4S — CID 76619841

IUPAC2-(oxiran-2-yloxy)ethyl 2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetate
SMILESCCCCN1C(=C(C#N)C(=O)OCCOC2CO2)Sc2cc(Cl)ccc21
InChIInChI=1S/C18H19ClN2O4S/c1-2-3-6-21-14-5-4-12(19)9-15(14)26-17(21)13(10-20)18(22)24-8-7-23-16-11-25-16/h4-5,9,16H,2-3,6-8,11H2,1H3
InChIKeyIAMWSXQYBLPNFB-UHFFFAOYSA-N
MW394.88 g/mol
LogP3.70
Rot. Bonds8

About 2-(oxiran-2-yloxy)ethyl 2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetate

2-(oxiran-2-yloxy)ethyl 2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetate (PubChem CID 76619841) has the molecular formula C18H19ClN2O4S and a molecular weight of 394.88 g/mol. Its IUPAC name is 2-(oxiran-2-yloxy)ethyl 2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetate.

Molecular Properties

Compound Name2-(oxiran-2-yloxy)ethyl 2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetate
PubChem CID76619841
Molecular FormulaC18H19ClN2O4S
Molecular Weight394.88 g/mol
Exact Mass394.08
IUPAC Name2-(oxiran-2-yloxy)ethyl 2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetate
SMILESCCCCN1C(=C(C#N)C(=O)OCCOC2CO2)Sc2cc(Cl)ccc21
InChIInChI=1S/C18H19ClN2O4S/c1-2-3-6-21-14-5-4-12(19)9-15(14)26-17(21)13(10-20)18(22)24-8-7-23-16-11-25-16/h4-5,9,16H,2-3,6-8,11H2,1H3
InChIKeyIAMWSXQYBLPNFB-UHFFFAOYSA-N
XLogP3.70
TPSA75.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(oxiran-2-yloxy)ethyl 2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetate?
The IUPAC name of 2-(oxiran-2-yloxy)ethyl 2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetate (CID 76619841) is 2-(oxiran-2-yloxy)ethyl 2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetate.
What is the SMILES notation for 2-(oxiran-2-yloxy)ethyl 2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetate?
The canonical SMILES for 2-(oxiran-2-yloxy)ethyl 2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetate is CCCCN1C(=C(C#N)C(=O)OCCOC2CO2)Sc2cc(Cl)ccc21.
What is the InChIKey of 2-(oxiran-2-yloxy)ethyl 2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetate?
The InChIKey is IAMWSXQYBLPNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4S/c1-2-3-6-21-14-5-4-12(19)9-15(14)26-17(21)13(10-20)18(22)24-8-7-23-16-11-25-16/h4-5,9,16H,2-3,6-8,11H2,1H3.
What are the key properties of 2-(oxiran-2-yloxy)ethyl 2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetate?
2-(oxiran-2-yloxy)ethyl 2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetate has a molecular weight of 394.88 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxiran-2-yloxy)ethyl 2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetate is sourced from PubChem (CID 76619841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).