(3R)-3-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-1-oxo-4H-isochromene-3-carboxamide

C19H16N2O3S — CID 8569714

IUPAC(3R)-3-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-1-oxo-4H-isochromene-3-carboxamide
SMILESCc1nc2ccc(NC(=O)[C@@]3(C)Cc4ccccc4C(=O)O3)cc2s1
InChIInChI=1S/C19H16N2O3S/c1-11-20-15-8-7-13(9-16(15)25-11)21-18(23)19(2)10-12-5-3-4-6-14(12)17(22)24-19/h3-9H,10H2,1-2H3,(H,21,23)/t19-/m1/s1
InChIKeyHZUQXZALQRTLKI-LJQANCHMSA-N
MW352.42 g/mol
LogP3.72
Rot. Bonds2

About (3R)-3-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-1-oxo-4H-isochromene-3-carboxamide

(3R)-3-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 8569714) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is (3R)-3-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound Name(3R)-3-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-1-oxo-4H-isochromene-3-carboxamide
PubChem CID8569714
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Name(3R)-3-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-1-oxo-4H-isochromene-3-carboxamide
SMILESCc1nc2ccc(NC(=O)[C@@]3(C)Cc4ccccc4C(=O)O3)cc2s1
InChIInChI=1S/C19H16N2O3S/c1-11-20-15-8-7-13(9-16(15)25-11)21-18(23)19(2)10-12-5-3-4-6-14(12)17(22)24-19/h3-9H,10H2,1-2H3,(H,21,23)/t19-/m1/s1
InChIKeyHZUQXZALQRTLKI-LJQANCHMSA-N
XLogP3.72
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 2528245
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methyl 3-[[(3R)-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate
CID 41048388
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CID 3158988
3-methyl-N-[4-(3-methylbutanoylamino)phenyl]-1-oxo-4H-isochromene-3-carboxamide
CID 134039899
N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 55715250
(3R)-N-(4-ethoxy-3-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of (3R)-3-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-1-oxo-4H-isochromene-3-carboxamide (CID 8569714) is (3R)-3-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for (3R)-3-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for (3R)-3-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-1-oxo-4H-isochromene-3-carboxamide is Cc1nc2ccc(NC(=O)[C@@]3(C)Cc4ccccc4C(=O)O3)cc2s1.
What is the InChIKey of (3R)-3-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is HZUQXZALQRTLKI-LJQANCHMSA-N. The full InChI is InChI=1S/C19H16N2O3S/c1-11-20-15-8-7-13(9-16(15)25-11)21-18(23)19(2)10-12-5-3-4-6-14(12)17(22)24-19/h3-9H,10H2,1-2H3,(H,21,23)/t19-/m1/s1.
What are the key properties of (3R)-3-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-1-oxo-4H-isochromene-3-carboxamide?
(3R)-3-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 352.42 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 8569714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).