(3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide

C19H16N2O4S — CID 8571688

IUPAC(3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCCOc1ccc2nc(NC(=O)[C@@H]3Cc4ccccc4C(=O)O3)sc2c1
InChIInChI=1S/C19H16N2O4S/c1-2-24-12-7-8-14-16(10-12)26-19(20-14)21-17(22)15-9-11-5-3-4-6-13(11)18(23)25-15/h3-8,10,15H,2,9H2,1H3,(H,20,21,22)/t15-/m0/s1
InChIKeyRTZGMLHDEXOHBK-HNNXBMFYSA-N
MW368.41 g/mol
LogP3.42
Rot. Bonds4

About (3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide

(3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 8571688) has the molecular formula C19H16N2O4S and a molecular weight of 368.41 g/mol. Its IUPAC name is (3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID8571688
Molecular FormulaC19H16N2O4S
Molecular Weight368.41 g/mol
Exact Mass368.08
IUPAC Name(3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCCOc1ccc2nc(NC(=O)[C@@H]3Cc4ccccc4C(=O)O3)sc2c1
InChIInChI=1S/C19H16N2O4S/c1-2-24-12-7-8-14-16(10-12)26-19(20-14)21-17(22)15-9-11-5-3-4-6-13(11)18(23)25-15/h3-8,10,15H,2,9H2,1H3,(H,20,21,22)/t15-/m0/s1
InChIKeyRTZGMLHDEXOHBK-HNNXBMFYSA-N
XLogP3.42
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 2146555
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide
CID 8882986
trans-(1S,2S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylcyclopropane-1-carboxamide
CID 8883363
N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 78982440
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 60617991
(2S,5R)-5-(aminomethyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)oxolane-2-carboxamide
CID 120782820
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-hydroxycyclopentane-1-carboxamide
CID 110014465
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-phenylcyclopropane-1-carboxamide
CID 2528625
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120469
ethyl 2-[(1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 47006872
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-oxo-2-phenylacetyl)benzamide
CID 19209994
1-(1,3-benzoxazol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 46698174

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of (3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 8571688) is (3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for (3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for (3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide is CCOc1ccc2nc(NC(=O)[C@@H]3Cc4ccccc4C(=O)O3)sc2c1.
What is the InChIKey of (3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is RTZGMLHDEXOHBK-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H16N2O4S/c1-2-24-12-7-8-14-16(10-12)26-19(20-14)21-17(22)15-9-11-5-3-4-6-13(11)18(23)25-15/h3-8,10,15H,2,9H2,1H3,(H,20,21,22)/t15-/m0/s1.
What are the key properties of (3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
(3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 368.41 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 8571688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).