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

C19H19ClN2O4S — CID 76619833

IUPAC2-prop-2-enoyloxyethyl 2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetate
SMILESC=CC(=O)OCCOC(=O)C(C#N)=C1Sc2cc(Cl)ccc2N1CCCC
InChIInChI=1S/C19H19ClN2O4S/c1-3-5-8-22-15-7-6-13(20)11-16(15)27-18(22)14(12-21)19(24)26-10-9-25-17(23)4-2/h4,6-7,11H,2-3,5,8-10H2,1H3
InChIKeyLQKOUZVDZIGRPW-UHFFFAOYSA-N
MW406.89 g/mol
LogP4.06
Rot. Bonds8

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

2-prop-2-enoyloxyethyl 2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetate (PubChem CID 76619833) has the molecular formula C19H19ClN2O4S and a molecular weight of 406.89 g/mol. Its IUPAC name is 2-prop-2-enoyloxyethyl 2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetate.

Molecular Properties

Compound Name2-prop-2-enoyloxyethyl 2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetate
PubChem CID76619833
Molecular FormulaC19H19ClN2O4S
Molecular Weight406.89 g/mol
Exact Mass406.08
IUPAC Name2-prop-2-enoyloxyethyl 2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetate
SMILESC=CC(=O)OCCOC(=O)C(C#N)=C1Sc2cc(Cl)ccc2N1CCCC
InChIInChI=1S/C19H19ClN2O4S/c1-3-5-8-22-15-7-6-13(20)11-16(15)27-18(22)14(12-21)19(24)26-10-9-25-17(23)4-2/h4,6-7,11H,2-3,5,8-10H2,1H3
InChIKeyLQKOUZVDZIGRPW-UHFFFAOYSA-N
XLogP4.06
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 54.06
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-prop-2-enoyloxyethyl 2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetate?
The IUPAC name of 2-prop-2-enoyloxyethyl 2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetate (CID 76619833) is 2-prop-2-enoyloxyethyl 2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetate.
What is the SMILES notation for 2-prop-2-enoyloxyethyl 2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetate?
The canonical SMILES for 2-prop-2-enoyloxyethyl 2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetate is C=CC(=O)OCCOC(=O)C(C#N)=C1Sc2cc(Cl)ccc2N1CCCC.
What is the InChIKey of 2-prop-2-enoyloxyethyl 2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetate?
The InChIKey is LQKOUZVDZIGRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4S/c1-3-5-8-22-15-7-6-13(20)11-16(15)27-18(22)14(12-21)19(24)26-10-9-25-17(23)4-2/h4,6-7,11H,2-3,5,8-10H2,1H3.
What are the key properties of 2-prop-2-enoyloxyethyl 2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetate?
2-prop-2-enoyloxyethyl 2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetate has a molecular weight of 406.89 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enoyloxyethyl 2-(3-butyl-6-chloro-1,3-benzothiazol-2-ylidene)-2-cyanoacetate is sourced from PubChem (CID 76619833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).