2-prop-2-enoyloxyethyl 2-[6-chloro-3-(4-prop-2-enoyloxybutyl)-1,3-benzothiazol-2-ylidene]-2-cyanoacetate

C22H21ClN2O6S — CID 76619805

IUPAC2-prop-2-enoyloxyethyl 2-[6-chloro-3-(4-prop-2-enoyloxybutyl)-1,3-benzothiazol-2-ylidene]-2-cyanoacetate
SMILESC=CC(=O)OCCCCN1C(=C(C#N)C(=O)OCCOC(=O)C=C)Sc2cc(Cl)ccc21
InChIInChI=1S/C22H21ClN2O6S/c1-3-19(26)29-10-6-5-9-25-17-8-7-15(23)13-18(17)32-21(25)16(14-24)22(28)31-12-11-30-20(27)4-2/h3-4,7-8,13H,1-2,5-6,9-12H2
InChIKeyJCSHWDDLOXRUEI-UHFFFAOYSA-N
MW476.94 g/mol
LogP3.77
Rot. Bonds11

About 2-prop-2-enoyloxyethyl 2-[6-chloro-3-(4-prop-2-enoyloxybutyl)-1,3-benzothiazol-2-ylidene]-2-cyanoacetate

2-prop-2-enoyloxyethyl 2-[6-chloro-3-(4-prop-2-enoyloxybutyl)-1,3-benzothiazol-2-ylidene]-2-cyanoacetate (PubChem CID 76619805) has the molecular formula C22H21ClN2O6S and a molecular weight of 476.94 g/mol. Its IUPAC name is 2-prop-2-enoyloxyethyl 2-[6-chloro-3-(4-prop-2-enoyloxybutyl)-1,3-benzothiazol-2-ylidene]-2-cyanoacetate.

Molecular Properties

Compound Name2-prop-2-enoyloxyethyl 2-[6-chloro-3-(4-prop-2-enoyloxybutyl)-1,3-benzothiazol-2-ylidene]-2-cyanoacetate
PubChem CID76619805
Molecular FormulaC22H21ClN2O6S
Molecular Weight476.94 g/mol
Exact Mass476.08
IUPAC Name2-prop-2-enoyloxyethyl 2-[6-chloro-3-(4-prop-2-enoyloxybutyl)-1,3-benzothiazol-2-ylidene]-2-cyanoacetate
SMILESC=CC(=O)OCCCCN1C(=C(C#N)C(=O)OCCOC(=O)C=C)Sc2cc(Cl)ccc21
InChIInChI=1S/C22H21ClN2O6S/c1-3-19(26)29-10-6-5-9-25-17-8-7-15(23)13-18(17)32-21(25)16(14-24)22(28)31-12-11-30-20(27)4-2/h3-4,7-8,13H,1-2,5-6,9-12H2
InChIKeyJCSHWDDLOXRUEI-UHFFFAOYSA-N
XLogP3.77
TPSA105.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.94
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-prop-2-enoyloxyethyl 2-[6-chloro-3-(4-prop-2-enoyloxybutyl)-1,3-benzothiazol-2-ylidene]-2-cyanoacetate?
The IUPAC name of 2-prop-2-enoyloxyethyl 2-[6-chloro-3-(4-prop-2-enoyloxybutyl)-1,3-benzothiazol-2-ylidene]-2-cyanoacetate (CID 76619805) is 2-prop-2-enoyloxyethyl 2-[6-chloro-3-(4-prop-2-enoyloxybutyl)-1,3-benzothiazol-2-ylidene]-2-cyanoacetate.
What is the SMILES notation for 2-prop-2-enoyloxyethyl 2-[6-chloro-3-(4-prop-2-enoyloxybutyl)-1,3-benzothiazol-2-ylidene]-2-cyanoacetate?
The canonical SMILES for 2-prop-2-enoyloxyethyl 2-[6-chloro-3-(4-prop-2-enoyloxybutyl)-1,3-benzothiazol-2-ylidene]-2-cyanoacetate is C=CC(=O)OCCCCN1C(=C(C#N)C(=O)OCCOC(=O)C=C)Sc2cc(Cl)ccc21.
What is the InChIKey of 2-prop-2-enoyloxyethyl 2-[6-chloro-3-(4-prop-2-enoyloxybutyl)-1,3-benzothiazol-2-ylidene]-2-cyanoacetate?
The InChIKey is JCSHWDDLOXRUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O6S/c1-3-19(26)29-10-6-5-9-25-17-8-7-15(23)13-18(17)32-21(25)16(14-24)22(28)31-12-11-30-20(27)4-2/h3-4,7-8,13H,1-2,5-6,9-12H2.
What are the key properties of 2-prop-2-enoyloxyethyl 2-[6-chloro-3-(4-prop-2-enoyloxybutyl)-1,3-benzothiazol-2-ylidene]-2-cyanoacetate?
2-prop-2-enoyloxyethyl 2-[6-chloro-3-(4-prop-2-enoyloxybutyl)-1,3-benzothiazol-2-ylidene]-2-cyanoacetate has a molecular weight of 476.94 g/mol, XLogP of 3.77, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enoyloxyethyl 2-[6-chloro-3-(4-prop-2-enoyloxybutyl)-1,3-benzothiazol-2-ylidene]-2-cyanoacetate is sourced from PubChem (CID 76619805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).