(3S)-3-[2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide

C17H16N4O3S — CID 97131003

IUPAC(3S)-3-[2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide
SMILESCOc1ccccc1-n1ncnc1[C@@H]1Cc2ccccc2S(=O)(=O)N1
InChIInChI=1S/C17H16N4O3S/c1-24-15-8-4-3-7-14(15)21-17(18-11-19-21)13-10-12-6-2-5-9-16(12)25(22,23)20-13/h2-9,11,13,20H,10H2,1H3/t13-/m0/s1
InChIKeyOLHHJYYBXQYLGX-ZDUSSCGKSA-N
MW356.41 g/mol
LogP1.85
Rot. Bonds3

About (3S)-3-[2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide

(3S)-3-[2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide (PubChem CID 97131003) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is (3S)-3-[2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-[2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide
PubChem CID97131003
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name(3S)-3-[2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide
SMILESCOc1ccccc1-n1ncnc1[C@@H]1Cc2ccccc2S(=O)(=O)N1
InChIInChI=1S/C17H16N4O3S/c1-24-15-8-4-3-7-14(15)21-17(18-11-19-21)13-10-12-6-2-5-9-16(12)25(22,23)20-13/h2-9,11,13,20H,10H2,1H3/t13-/m0/s1
InChIKeyOLHHJYYBXQYLGX-ZDUSSCGKSA-N
XLogP1.85
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methylpiperidine
CID 97136227
(3R)-3-[2-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroisoquinoline
CID 56719826
5-[2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]-2-methylpyrimidine
CID 72920353
[2-(2-methoxyphenyl)pyrazol-3-yl]methanamine
CID 83881539
1-[[2-(2-methoxyphenyl)pyrazol-3-yl]methyl]piperidin-4-amine
CID 120834427
(4S)-4-methyl-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide
CID 118170673
1-(2-methoxyphenyl)piperidin-4-amine
CID 24708477
4-[4-(2-methoxyphenyl)piperazin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine
CID 51491376
3-(2,3-dihydro-1H-inden-2-ylamino)-1-(2-methoxyphenyl)pyrrolidine-2,5-dione
CID 17078305
N-[(1S)-2-(1H-imidazol-5-yl)-1-[2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide
CID 72888455
(12aS)-8,9-dimethoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 90260204
(1S,6R)-7-(2-methoxyphenyl)-7-azabicyclo[4.1.0]hept-3-ene
CID 102285040

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide?
The IUPAC name of (3S)-3-[2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide (CID 97131003) is (3S)-3-[2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide.
What is the SMILES notation for (3S)-3-[2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide?
The canonical SMILES for (3S)-3-[2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide is COc1ccccc1-n1ncnc1[C@@H]1Cc2ccccc2S(=O)(=O)N1.
What is the InChIKey of (3S)-3-[2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide?
The InChIKey is OLHHJYYBXQYLGX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-24-15-8-4-3-7-14(15)21-17(18-11-19-21)13-10-12-6-2-5-9-16(12)25(22,23)20-13/h2-9,11,13,20H,10H2,1H3/t13-/m0/s1.
What are the key properties of (3S)-3-[2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide?
(3S)-3-[2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide has a molecular weight of 356.41 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide is sourced from PubChem (CID 97131003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).