(3R)-N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C20H20N2O4S — CID 7153163

IUPAC(3R)-N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOCCn1/c(=N/C(=O)[C@H]2COc3ccccc3O2)sc2cccc(C)c21
InChIInChI=1S/C20H20N2O4S/c1-13-6-5-9-17-18(13)22(10-11-24-2)20(27-17)21-19(23)16-12-25-14-7-3-4-8-15(14)26-16/h3-9,16H,10-12H2,1-2H3/b21-20-/t16-/m1/s1
InChIKeyOUZDMZAPPSXPOY-MODMUFLJSA-N
MW384.46 g/mol
LogP2.92
Rot. Bonds4

About (3R)-N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 7153163) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is (3R)-N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID7153163
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name(3R)-N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOCCn1/c(=N/C(=O)[C@H]2COc3ccccc3O2)sc2cccc(C)c21
InChIInChI=1S/C20H20N2O4S/c1-13-6-5-9-17-18(13)22(10-11-24-2)20(27-17)21-19(23)16-12-25-14-7-3-4-8-15(14)26-16/h3-9,16H,10-12H2,1-2H3/b21-20-/t16-/m1/s1
InChIKeyOUZDMZAPPSXPOY-MODMUFLJSA-N
XLogP2.92
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7152452
(3R)-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7152537
N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18560805
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
(3R)-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2151008
ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4088237
N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43978227
(3R)-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7152690
(3R)-N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8612575
N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2-naphthalen-1-ylacetamide
CID 40888534
ethyl 3-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
CID 43979193

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 7153163) is (3R)-N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COCCn1/c(=N/C(=O)[C@H]2COc3ccccc3O2)sc2cccc(C)c21.
What is the InChIKey of (3R)-N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is OUZDMZAPPSXPOY-MODMUFLJSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-13-6-5-9-17-18(13)22(10-11-24-2)20(27-17)21-19(23)16-12-25-14-7-3-4-8-15(14)26-16/h3-9,16H,10-12H2,1-2H3/b21-20-/t16-/m1/s1.
What are the key properties of (3R)-N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 384.46 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 7153163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).