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

C22H26N2O5S — CID 76619804

IUPAC4-prop-2-enoyloxybutyl 2-(3-butyl-6-methoxy-1,3-benzothiazol-2-ylidene)-2-cyanoacetate
SMILESC=CC(=O)OCCCCOC(=O)C(C#N)=C1Sc2cc(OC)ccc2N1CCCC
InChIInChI=1S/C22H26N2O5S/c1-4-6-11-24-18-10-9-16(27-3)14-19(18)30-21(24)17(15-23)22(26)29-13-8-7-12-28-20(25)5-2/h5,9-10,14H,2,4,6-8,11-13H2,1,3H3
InChIKeyPKROOFJWHNLTMM-UHFFFAOYSA-N
MW430.53 g/mol
LogP4.20
Rot. Bonds11

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

4-prop-2-enoyloxybutyl 2-(3-butyl-6-methoxy-1,3-benzothiazol-2-ylidene)-2-cyanoacetate (PubChem CID 76619804) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is 4-prop-2-enoyloxybutyl 2-(3-butyl-6-methoxy-1,3-benzothiazol-2-ylidene)-2-cyanoacetate.

Molecular Properties

Compound Name4-prop-2-enoyloxybutyl 2-(3-butyl-6-methoxy-1,3-benzothiazol-2-ylidene)-2-cyanoacetate
PubChem CID76619804
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name4-prop-2-enoyloxybutyl 2-(3-butyl-6-methoxy-1,3-benzothiazol-2-ylidene)-2-cyanoacetate
SMILESC=CC(=O)OCCCCOC(=O)C(C#N)=C1Sc2cc(OC)ccc2N1CCCC
InChIInChI=1S/C22H26N2O5S/c1-4-6-11-24-18-10-9-16(27-3)14-19(18)30-21(24)17(15-23)22(26)29-13-8-7-12-28-20(25)5-2/h5,9-10,14H,2,4,6-8,11-13H2,1,3H3
InChIKeyPKROOFJWHNLTMM-UHFFFAOYSA-N
XLogP4.20
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

3-(3-methoxy-7-methylphenothiazin-10-yl)propyl prop-2-enoate
CID 118545445
2-(oxiran-2-yloxy)ethyl 2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetate
CID 76619841
2-[2-[2-[(2Z)-2-[6-chloro-3-(3-hydroxypropyl)-1,3-benzothiazol-2-ylidene]-2-cyanoacetyl]oxyethoxy]ethoxy]ethyl (2Z)-2-[6-chloro-3-(3-hydroxypropyl)-1,3-benzothiazol-2-ylidene]-2-cyanoacetate
CID 70946571
2-[2-[3-[isocyano-[3-(3-methylpentyl)-1,3-benzothiazol-2-ylidene]methyl]peroxypropoxy]ethoxy]ethyl 2-cyano-2-[3-(3-prop-2-enoyloxypropyl)-1,3-benzothiazol-2-ylidene]acetate
CID 76619831
(2Z)-2-(3-butyl-6-methoxy-1,3-benzoxazol-2-ylidene)-3-oxopropanenitrile
CID 89161737
butyl prop-2-enoate;2-methylprop-2-enenitrile
CID 87899645
2-[[2-(3-butyl-1,3-benzoxazol-2-ylidene)-2-cyanoacetyl]amino]ethyl prop-2-enoate
CID 76619838
[(Z)-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-cyanomethyl] 3-prop-2-enoyloxypropanoate
CID 89161748
decyl 2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 67264876
hexadecyl prop-2-enoate;hydrofluoride
CID 159337716
1-O-[3-[(2Z)-2-[2-[2-[2-[2-[(2Z)-2-[6-chloro-3-[3-[4-[(7-methylidene-1,5-dithiocan-3-yl)oxy]-4-oxobutanoyl]oxypropyl]-1,3-benzothiazol-2-ylidene]-2-cyanoacetyl]oxyethoxy]ethoxy]ethoxy]-1-cyano-2-oxoethylidene]-6-methyl-1,3-benzothiazol-3-yl]propyl] 4-O-(7-methylidene-1,5-dithiocan-3-yl) butanedioate
CID 89125391
decyl prop-2-enoate;prop-2-enenitrile
CID 18458407

Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enoyloxybutyl 2-(3-butyl-6-methoxy-1,3-benzothiazol-2-ylidene)-2-cyanoacetate?
The IUPAC name of 4-prop-2-enoyloxybutyl 2-(3-butyl-6-methoxy-1,3-benzothiazol-2-ylidene)-2-cyanoacetate (CID 76619804) is 4-prop-2-enoyloxybutyl 2-(3-butyl-6-methoxy-1,3-benzothiazol-2-ylidene)-2-cyanoacetate.
What is the SMILES notation for 4-prop-2-enoyloxybutyl 2-(3-butyl-6-methoxy-1,3-benzothiazol-2-ylidene)-2-cyanoacetate?
The canonical SMILES for 4-prop-2-enoyloxybutyl 2-(3-butyl-6-methoxy-1,3-benzothiazol-2-ylidene)-2-cyanoacetate is C=CC(=O)OCCCCOC(=O)C(C#N)=C1Sc2cc(OC)ccc2N1CCCC.
What is the InChIKey of 4-prop-2-enoyloxybutyl 2-(3-butyl-6-methoxy-1,3-benzothiazol-2-ylidene)-2-cyanoacetate?
The InChIKey is PKROOFJWHNLTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-4-6-11-24-18-10-9-16(27-3)14-19(18)30-21(24)17(15-23)22(26)29-13-8-7-12-28-20(25)5-2/h5,9-10,14H,2,4,6-8,11-13H2,1,3H3.
What are the key properties of 4-prop-2-enoyloxybutyl 2-(3-butyl-6-methoxy-1,3-benzothiazol-2-ylidene)-2-cyanoacetate?
4-prop-2-enoyloxybutyl 2-(3-butyl-6-methoxy-1,3-benzothiazol-2-ylidene)-2-cyanoacetate has a molecular weight of 430.53 g/mol, XLogP of 4.20, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enoyloxybutyl 2-(3-butyl-6-methoxy-1,3-benzothiazol-2-ylidene)-2-cyanoacetate is sourced from PubChem (CID 76619804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).