4-prop-2-enoyloxybutyl 2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetate

C21H23ClN2O4S — CID 76619807

IUPAC4-prop-2-enoyloxybutyl 2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetate
SMILESC=CC(=O)OCCCCOC(=O)C(C#N)=C1Sc2cc(Cl)ccc2N1CCCC
InChIInChI=1S/C21H23ClN2O4S/c1-3-5-10-24-17-9-8-15(22)13-18(17)29-20(24)16(14-23)21(26)28-12-7-6-11-27-19(25)4-2/h4,8-9,13H,2-3,5-7,10-12H2,1H3
InChIKeyJHNMRBDRRLPKOS-UHFFFAOYSA-N
MW434.95 g/mol
LogP4.84
Rot. Bonds10

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

4-prop-2-enoyloxybutyl 2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetate (PubChem CID 76619807) has the molecular formula C21H23ClN2O4S and a molecular weight of 434.95 g/mol. Its IUPAC name is 4-prop-2-enoyloxybutyl 2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetate.

Molecular Properties

Compound Name4-prop-2-enoyloxybutyl 2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetate
PubChem CID76619807
Molecular FormulaC21H23ClN2O4S
Molecular Weight434.95 g/mol
Exact Mass434.11
IUPAC Name4-prop-2-enoyloxybutyl 2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetate
SMILESC=CC(=O)OCCCCOC(=O)C(C#N)=C1Sc2cc(Cl)ccc2N1CCCC
InChIInChI=1S/C21H23ClN2O4S/c1-3-5-10-24-17-9-8-15(22)13-18(17)29-20(24)16(14-23)21(26)28-12-7-6-11-27-19(25)4-2/h4,8-9,13H,2-3,5-7,10-12H2,1H3
InChIKeyJHNMRBDRRLPKOS-UHFFFAOYSA-N
XLogP4.84
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 54.84
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 4-prop-2-enoyloxybutyl 2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetate?
The IUPAC name of 4-prop-2-enoyloxybutyl 2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetate (CID 76619807) is 4-prop-2-enoyloxybutyl 2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetate.
What is the SMILES notation for 4-prop-2-enoyloxybutyl 2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetate?
The canonical SMILES for 4-prop-2-enoyloxybutyl 2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetate is C=CC(=O)OCCCCOC(=O)C(C#N)=C1Sc2cc(Cl)ccc2N1CCCC.
What is the InChIKey of 4-prop-2-enoyloxybutyl 2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetate?
The InChIKey is JHNMRBDRRLPKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4S/c1-3-5-10-24-17-9-8-15(22)13-18(17)29-20(24)16(14-23)21(26)28-12-7-6-11-27-19(25)4-2/h4,8-9,13H,2-3,5-7,10-12H2,1H3.
What are the key properties of 4-prop-2-enoyloxybutyl 2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetate?
4-prop-2-enoyloxybutyl 2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetate has a molecular weight of 434.95 g/mol, XLogP of 4.84, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enoyloxybutyl 2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetate is sourced from PubChem (CID 76619807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).