(1R)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide

C19H18N2O3S — CID 51688176

IUPAC(1R)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESCCOc1cccc2sc(NC(=O)[C@@H]3OCCc4ccccc43)nc12
InChIInChI=1S/C19H18N2O3S/c1-2-23-14-8-5-9-15-16(14)20-19(25-15)21-18(22)17-13-7-4-3-6-12(13)10-11-24-17/h3-9,17H,2,10-11H2,1H3,(H,20,21,22)/t17-/m1/s1
InChIKeyUMVSRADYYIZNCC-QGZVFWFLSA-N
MW354.43 g/mol
LogP3.95
Rot. Bonds4

About (1R)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide

(1R)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide (PubChem CID 51688176) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is (1R)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide
PubChem CID51688176
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name(1R)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESCCOc1cccc2sc(NC(=O)[C@@H]3OCCc4ccccc43)nc12
InChIInChI=1S/C19H18N2O3S/c1-2-23-14-8-5-9-15-16(14)20-19(25-15)21-18(22)17-13-7-4-3-6-12(13)10-11-24-17/h3-9,17H,2,10-11H2,1H3,(H,20,21,22)/t17-/m1/s1
InChIKeyUMVSRADYYIZNCC-QGZVFWFLSA-N
XLogP3.95
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 5185443
N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-methoxybenzamide
CID 19214365
2-(2-chlorophenoxy)-N-(4-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 19214384
N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
CID 4126701
2-(5-chlorothiophen-2-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 41340393
2-bromo-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 3431686
N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-fluorobenzamide
CID 867640
N-(4-ethoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 958996
(3S)-1-(2-amino-2-oxoethyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 92627037
N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenoxy)acetamide
CID 19214374
N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-ethylsulfanylbenzamide
CID 7578411
2-(1,3-benzodioxol-5-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 41107552

Frequently Asked Questions

What is the IUPAC name of (1R)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide?
The IUPAC name of (1R)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide (CID 51688176) is (1R)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide.
What is the SMILES notation for (1R)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide?
The canonical SMILES for (1R)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide is CCOc1cccc2sc(NC(=O)[C@@H]3OCCc4ccccc43)nc12.
What is the InChIKey of (1R)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide?
The InChIKey is UMVSRADYYIZNCC-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-2-23-14-8-5-9-15-16(14)20-19(25-15)21-18(22)17-13-7-4-3-6-12(13)10-11-24-17/h3-9,17H,2,10-11H2,1H3,(H,20,21,22)/t17-/m1/s1.
What are the key properties of (1R)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide?
(1R)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide has a molecular weight of 354.43 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide is sourced from PubChem (CID 51688176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).