(3R)-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C21H20N2O4S — CID 7152787

IUPAC(3R)-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC=CCn1/c(=N/C(=O)[C@H]2COc3ccccc3O2)sc2cccc(OCC)c21
InChIInChI=1S/C21H20N2O4S/c1-3-12-23-19-16(25-4-2)10-7-11-18(19)28-21(23)22-20(24)17-13-26-14-8-5-6-9-15(14)27-17/h3,5-11,17H,1,4,12-13H2,2H3/b22-21-/t17-/m1/s1
InChIKeyJBDKCMAVEWVKLG-KTVWJZFRSA-N
MW396.47 g/mol
LogP3.55
Rot. Bonds5

About (3R)-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 7152787) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is (3R)-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID7152787
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name(3R)-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC=CCn1/c(=N/C(=O)[C@H]2COc3ccccc3O2)sc2cccc(OCC)c21
InChIInChI=1S/C21H20N2O4S/c1-3-12-23-19-16(25-4-2)10-7-11-18(19)28-21(23)22-20(24)17-13-26-14-8-5-6-9-15(14)27-17/h3,5-11,17H,1,4,12-13H2,2H3/b22-21-/t17-/m1/s1
InChIKeyJBDKCMAVEWVKLG-KTVWJZFRSA-N
XLogP3.55
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43944505
N-(4,5-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43944504
N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4174021
methyl 2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 7141470
N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43978703
(3R)-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7935153
(3R)-N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7153163
(3S)-N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7152452
(3S)-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51517951
N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18560805
(3R)-N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8612575
N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-fluorobenzamide
CID 43943697

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 7152787) is (3R)-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C=CCn1/c(=N/C(=O)[C@H]2COc3ccccc3O2)sc2cccc(OCC)c21.
What is the InChIKey of (3R)-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is JBDKCMAVEWVKLG-KTVWJZFRSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-3-12-23-19-16(25-4-2)10-7-11-18(19)28-21(23)22-20(24)17-13-26-14-8-5-6-9-15(14)27-17/h3,5-11,17H,1,4,12-13H2,2H3/b22-21-/t17-/m1/s1.
What are the key properties of (3R)-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 396.47 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 7152787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).