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

C20H19N3O3S — CID 41064319

IUPAC(3S,4S)-1,1-dioxo-2,3-bis(pyridin-3-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol
SMILESO=S1(=O)c2ccccc2[C@H](O)[C@H](Cc2cccnc2)N1Cc1cccnc1
InChIInChI=1S/C20H19N3O3S/c24-20-17-7-1-2-8-19(17)27(25,26)23(14-16-6-4-10-22-13-16)18(20)11-15-5-3-9-21-12-15/h1-10,12-13,18,20,24H,11,14H2/t18-,20-/m0/s1
InChIKeyHYVJDJDCNXFMHF-ICSRJNTNSA-N
MW381.46 g/mol
LogP2.33
Rot. Bonds4

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

(3S,4S)-1,1-dioxo-2,3-bis(pyridin-3-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol (PubChem CID 41064319) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is (3S,4S)-1,1-dioxo-2,3-bis(pyridin-3-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol.

Molecular Properties

Compound Name(3S,4S)-1,1-dioxo-2,3-bis(pyridin-3-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol
PubChem CID41064319
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name(3S,4S)-1,1-dioxo-2,3-bis(pyridin-3-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol
SMILESO=S1(=O)c2ccccc2[C@H](O)[C@H](Cc2cccnc2)N1Cc1cccnc1
InChIInChI=1S/C20H19N3O3S/c24-20-17-7-1-2-8-19(17)27(25,26)23(14-16-6-4-10-22-13-16)18(20)11-15-5-3-9-21-12-15/h1-10,12-13,18,20,24H,11,14H2/t18-,20-/m0/s1
InChIKeyHYVJDJDCNXFMHF-ICSRJNTNSA-N
XLogP2.33
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-1,1-dioxo-2,3-bis(pyridin-3-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1,1-dioxo-2,3-bis(pyridin-3-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol?
The IUPAC name of (3S,4S)-1,1-dioxo-2,3-bis(pyridin-3-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol (CID 41064319) is (3S,4S)-1,1-dioxo-2,3-bis(pyridin-3-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol.
What is the SMILES notation for (3S,4S)-1,1-dioxo-2,3-bis(pyridin-3-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol?
The canonical SMILES for (3S,4S)-1,1-dioxo-2,3-bis(pyridin-3-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol is O=S1(=O)c2ccccc2[C@H](O)[C@H](Cc2cccnc2)N1Cc1cccnc1.
What is the InChIKey of (3S,4S)-1,1-dioxo-2,3-bis(pyridin-3-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol?
The InChIKey is HYVJDJDCNXFMHF-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H19N3O3S/c24-20-17-7-1-2-8-19(17)27(25,26)23(14-16-6-4-10-22-13-16)18(20)11-15-5-3-9-21-12-15/h1-10,12-13,18,20,24H,11,14H2/t18-,20-/m0/s1.
What are the key properties of (3S,4S)-1,1-dioxo-2,3-bis(pyridin-3-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol?
(3S,4S)-1,1-dioxo-2,3-bis(pyridin-3-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol has a molecular weight of 381.46 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1,1-dioxo-2,3-bis(pyridin-3-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol is sourced from PubChem (CID 41064319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).