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

C19H16N2O5S2 — CID 2528245

IUPAC(3S)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-oxo-4H-isochromene-3-carboxamide
SMILESC[C@@]1(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)Cc2ccccc2C(=O)O1
InChIInChI=1S/C19H16N2O5S2/c1-19(10-11-5-3-4-6-13(11)16(22)26-19)17(23)21-18-20-14-8-7-12(28(2,24)25)9-15(14)27-18/h3-9H,10H2,1-2H3,(H,20,21,23)/t19-/m0/s1
InChIKeyHBAUYOZZNHOLBN-IBGZPJMESA-N
MW416.48 g/mol
LogP2.81
Rot. Bonds3

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

(3S)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 2528245) has the molecular formula C19H16N2O5S2 and a molecular weight of 416.48 g/mol. Its IUPAC name is (3S)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-oxo-4H-isochromene-3-carboxamide
PubChem CID2528245
Molecular FormulaC19H16N2O5S2
Molecular Weight416.48 g/mol
Exact Mass416.05
IUPAC Name(3S)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-oxo-4H-isochromene-3-carboxamide
SMILESC[C@@]1(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)Cc2ccccc2C(=O)O1
InChIInChI=1S/C19H16N2O5S2/c1-19(10-11-5-3-4-6-13(11)16(22)26-19)17(23)21-18-20-14-8-7-12(28(2,24)25)9-15(14)27-18/h3-9H,10H2,1-2H3,(H,20,21,23)/t19-/m0/s1
InChIKeyHBAUYOZZNHOLBN-IBGZPJMESA-N
XLogP2.81
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-3-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-1-oxo-4H-isochromene-3-carboxamide
CID 8569714
(2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 26687760
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-phenylcyclopentane-1-carboxamide
CID 3266949
(3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 2147655
(2S)-4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 29132485
2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzoic acid
CID 2255145
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide
CID 16620827
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 16800144
(3S)-3-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-oxo-4H-isochromene-3-carboxamide
CID 25477860
5-(2-fluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 55604393
(3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylbutanamide
CID 1164537
(2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-phenylbutanamide
CID 1273299

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of (3S)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-oxo-4H-isochromene-3-carboxamide (CID 2528245) is (3S)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for (3S)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for (3S)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-oxo-4H-isochromene-3-carboxamide is C[C@@]1(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)Cc2ccccc2C(=O)O1.
What is the InChIKey of (3S)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is HBAUYOZZNHOLBN-IBGZPJMESA-N. The full InChI is InChI=1S/C19H16N2O5S2/c1-19(10-11-5-3-4-6-13(11)16(22)26-19)17(23)21-18-20-14-8-7-12(28(2,24)25)9-15(14)27-18/h3-9H,10H2,1-2H3,(H,20,21,23)/t19-/m0/s1.
What are the key properties of (3S)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-oxo-4H-isochromene-3-carboxamide?
(3S)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 416.48 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 2528245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).