(3S,4S)-3-benzyl-1,1-dioxo-2-(pyridin-4-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol

C21H20N2O3S — CID 41063875

IUPAC(3S,4S)-3-benzyl-1,1-dioxo-2-(pyridin-4-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol
SMILESO=S1(=O)c2ccccc2[C@H](O)[C@H](Cc2ccccc2)N1Cc1ccncc1
InChIInChI=1S/C21H20N2O3S/c24-21-18-8-4-5-9-20(18)27(25,26)23(15-17-10-12-22-13-11-17)19(21)14-16-6-2-1-3-7-16/h1-13,19,21,24H,14-15H2/t19-,21-/m0/s1
InChIKeySZQPVPDNWIBFPY-FPOVZHCZSA-N
MW380.47 g/mol
LogP2.93
Rot. Bonds4

About (3S,4S)-3-benzyl-1,1-dioxo-2-(pyridin-4-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol

(3S,4S)-3-benzyl-1,1-dioxo-2-(pyridin-4-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol (PubChem CID 41063875) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is (3S,4S)-3-benzyl-1,1-dioxo-2-(pyridin-4-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol.

Molecular Properties

Compound Name(3S,4S)-3-benzyl-1,1-dioxo-2-(pyridin-4-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol
PubChem CID41063875
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name(3S,4S)-3-benzyl-1,1-dioxo-2-(pyridin-4-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol
SMILESO=S1(=O)c2ccccc2[C@H](O)[C@H](Cc2ccccc2)N1Cc1ccncc1
InChIInChI=1S/C21H20N2O3S/c24-21-18-8-4-5-9-20(18)27(25,26)23(15-17-10-12-22-13-11-17)19(21)14-16-6-2-1-3-7-16/h1-13,19,21,24H,14-15H2/t19-,21-/m0/s1
InChIKeySZQPVPDNWIBFPY-FPOVZHCZSA-N
XLogP2.93
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1,1-dioxo-2,3-bis(pyridin-3-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol
CID 41064319
(3R,4R)-2-(2-hydroxyethyl)-1,1-dioxo-3-(pyridin-3-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol
CID 51690820
2-[(3S)-1,1-dioxo-2-(pyridin-4-ylmethyl)-3H-1,2-benzothiazol-3-yl]acetic acid
CID 25011298
(3S,4R)-3-[(4-chlorophenyl)methyl]-2-(2-hydroxyethyl)-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol
CID 51690815
1,1-dioxo-2-(3-phenylpropyl)-3-(pyridin-2-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol
CID 42649585
2-[(3S)-2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetonitrile
CID 25011177
2-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
CID 25011294
(3S,4R)-3-[(2-hydroxyphenyl)methyl]-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol
CID 51451560
(3R,4R)-3-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2-(2-hydroxyethyl)-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol
CID 51690773
methyl 2-[(3S)-5-fluoro-1,1-dioxo-2-(pyridin-4-ylmethyl)-3H-1,2-benzothiazol-3-yl]acetate
CID 25011327
2-[3-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)-1H-indol-2-yl]acetic acid
CID 90956722
(3R)-2-benzyl-1,1,4-trioxo-N-pyrimidin-2-yl-3H-1λ6,2-benzothiazine-3-carboxamide
CID 7582851

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-benzyl-1,1-dioxo-2-(pyridin-4-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol?
The IUPAC name of (3S,4S)-3-benzyl-1,1-dioxo-2-(pyridin-4-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol (CID 41063875) is (3S,4S)-3-benzyl-1,1-dioxo-2-(pyridin-4-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol.
What is the SMILES notation for (3S,4S)-3-benzyl-1,1-dioxo-2-(pyridin-4-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol?
The canonical SMILES for (3S,4S)-3-benzyl-1,1-dioxo-2-(pyridin-4-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol is O=S1(=O)c2ccccc2[C@H](O)[C@H](Cc2ccccc2)N1Cc1ccncc1.
What is the InChIKey of (3S,4S)-3-benzyl-1,1-dioxo-2-(pyridin-4-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol?
The InChIKey is SZQPVPDNWIBFPY-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H20N2O3S/c24-21-18-8-4-5-9-20(18)27(25,26)23(15-17-10-12-22-13-11-17)19(21)14-16-6-2-1-3-7-16/h1-13,19,21,24H,14-15H2/t19-,21-/m0/s1.
What are the key properties of (3S,4S)-3-benzyl-1,1-dioxo-2-(pyridin-4-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol?
(3S,4S)-3-benzyl-1,1-dioxo-2-(pyridin-4-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol has a molecular weight of 380.47 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-benzyl-1,1-dioxo-2-(pyridin-4-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol is sourced from PubChem (CID 41063875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).