2-[2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetyl]oxyethyl 2-methylprop-2-enoate

C20H21ClN2O4S — CID 76619823

IUPAC2-[2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetyl]oxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)C(C#N)=C1Sc2cc(Cl)ccc2N1CCCC
InChIInChI=1S/C20H21ClN2O4S/c1-4-5-8-23-16-7-6-14(21)11-17(16)28-18(23)15(12-22)20(25)27-10-9-26-19(24)13(2)3/h6-7,11H,2,4-5,8-10H2,1,3H3
InChIKeyDWQJCUBYGRMTGN-UHFFFAOYSA-N
MW420.92 g/mol
LogP4.45
Rot. Bonds8

About 2-[2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetyl]oxyethyl 2-methylprop-2-enoate

2-[2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetyl]oxyethyl 2-methylprop-2-enoate (PubChem CID 76619823) has the molecular formula C20H21ClN2O4S and a molecular weight of 420.92 g/mol. Its IUPAC name is 2-[2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetyl]oxyethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetyl]oxyethyl 2-methylprop-2-enoate
PubChem CID76619823
Molecular FormulaC20H21ClN2O4S
Molecular Weight420.92 g/mol
Exact Mass420.09
IUPAC Name2-[2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetyl]oxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)C(C#N)=C1Sc2cc(Cl)ccc2N1CCCC
InChIInChI=1S/C20H21ClN2O4S/c1-4-5-8-23-16-7-6-14(21)11-17(16)28-18(23)15(12-22)20(25)27-10-9-26-19(24)13(2)3/h6-7,11H,2,4-5,8-10H2,1,3H3
InChIKeyDWQJCUBYGRMTGN-UHFFFAOYSA-N
XLogP4.45
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 54.45
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetyl]oxyethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetyl]oxyethyl 2-methylprop-2-enoate (CID 76619823) is 2-[2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetyl]oxyethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetyl]oxyethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetyl]oxyethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC(=O)C(C#N)=C1Sc2cc(Cl)ccc2N1CCCC.
What is the InChIKey of 2-[2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetyl]oxyethyl 2-methylprop-2-enoate?
The InChIKey is DWQJCUBYGRMTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4S/c1-4-5-8-23-16-7-6-14(21)11-17(16)28-18(23)15(12-22)20(25)27-10-9-26-19(24)13(2)3/h6-7,11H,2,4-5,8-10H2,1,3H3.
What are the key properties of 2-[2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetyl]oxyethyl 2-methylprop-2-enoate?
2-[2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetyl]oxyethyl 2-methylprop-2-enoate has a molecular weight of 420.92 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetyl]oxyethyl 2-methylprop-2-enoate is sourced from PubChem (CID 76619823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).