(3R)-N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C21H22N2O4S — CID 8612575

IUPAC(3R)-N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCCn1/c(=N/C(=O)[C@H]2COc3ccccc3O2)sc2cc(OCC)ccc21
InChIInChI=1S/C21H22N2O4S/c1-3-11-23-15-10-9-14(25-4-2)12-19(15)28-21(23)22-20(24)18-13-26-16-7-5-6-8-17(16)27-18/h5-10,12,18H,3-4,11,13H2,1-2H3/b22-21-/t18-/m1/s1
InChIKeyKKIFPPJHQYQCOP-UGNPLGLKSA-N
MW398.48 g/mol
LogP3.78
Rot. Bonds5

About (3R)-N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 8612575) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is (3R)-N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID8612575
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name(3R)-N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCCn1/c(=N/C(=O)[C@H]2COc3ccccc3O2)sc2cc(OCC)ccc21
InChIInChI=1S/C21H22N2O4S/c1-3-11-23-15-10-9-14(25-4-2)12-19(15)28-21(23)22-20(24)18-13-26-16-7-5-6-8-17(16)27-18/h5-10,12,18H,3-4,11,13H2,1-2H3/b22-21-/t18-/m1/s1
InChIKeyKKIFPPJHQYQCOP-UGNPLGLKSA-N
XLogP3.78
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-chloro-3-propyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43984671
ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4088237
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
ethyl 2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 5187239
methyl 2-[6-acetamido-2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41223918
methyl 2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 7141470
2-chloro-N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984447
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-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7935153
2-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 7540673
N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
CID 43984529
(3R)-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7152787

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 8612575) is (3R)-N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCCn1/c(=N/C(=O)[C@H]2COc3ccccc3O2)sc2cc(OCC)ccc21.
What is the InChIKey of (3R)-N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is KKIFPPJHQYQCOP-UGNPLGLKSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-3-11-23-15-10-9-14(25-4-2)12-19(15)28-21(23)22-20(24)18-13-26-16-7-5-6-8-17(16)27-18/h5-10,12,18H,3-4,11,13H2,1-2H3/b22-21-/t18-/m1/s1.
What are the key properties of (3R)-N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 398.48 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 8612575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).