(3R)-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C19H15ClN2O3S — CID 7935153

IUPAC(3R)-N-(6-chloro-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)sc2cc(Cl)ccc21
InChIInChI=1S/C19H15ClN2O3S/c1-2-9-22-13-8-7-12(20)10-17(13)26-19(22)21-18(23)16-11-24-14-5-3-4-6-15(14)25-16/h2-8,10,16H,1,9,11H2/b21-19-/t16-/m1/s1
InChIKeyBCOUFAPJBRZPJL-BSBNDGSWSA-N
MW386.86 g/mol
LogP3.81
Rot. Bonds3

About (3R)-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 7935153) has the molecular formula C19H15ClN2O3S and a molecular weight of 386.86 g/mol. Its IUPAC name is (3R)-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID7935153
Molecular FormulaC19H15ClN2O3S
Molecular Weight386.86 g/mol
Exact Mass386.05
IUPAC Name(3R)-N-(6-chloro-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)sc2cc(Cl)ccc21
InChIInChI=1S/C19H15ClN2O3S/c1-2-9-22-13-8-7-12(20)10-17(13)26-19(22)21-18(23)16-11-24-14-5-3-4-6-15(14)25-16/h2-8,10,16H,1,9,11H2/b21-19-/t16-/m1/s1
InChIKeyBCOUFAPJBRZPJL-BSBNDGSWSA-N
XLogP3.81
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R)-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
methyl 2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 7141470
N-(6-chloro-3-propyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43984671
(3S)-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51517951
N-(4,5-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
N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43978227
N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43944505
(3R)-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7152787
N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43978364
(3R)-N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8612575
methyl 2-[6-acetamido-2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41223918

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 7935153) is (3R)-N-(6-chloro-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-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-(6-chloro-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)sc2cc(Cl)ccc21.
What is the InChIKey of (3R)-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is BCOUFAPJBRZPJL-BSBNDGSWSA-N. The full InChI is InChI=1S/C19H15ClN2O3S/c1-2-9-22-13-8-7-12(20)10-17(13)26-19(22)21-18(23)16-11-24-14-5-3-4-6-15(14)25-16/h2-8,10,16H,1,9,11H2/b21-19-/t16-/m1/s1.
What are the key properties of (3R)-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 386.86 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 7935153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).