3-[[3-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione

C19H16N2O3S2 — CID 55542816

IUPAC3-[[3-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1CSC(=O)N1Cc1cccc(C(=O)N2CCSc3ccccc32)c1
InChIInChI=1S/C19H16N2O3S2/c22-17-12-26-19(24)21(17)11-13-4-3-5-14(10-13)18(23)20-8-9-25-16-7-2-1-6-15(16)20/h1-7,10H,8-9,11-12H2
InChIKeyOPUMFPXEHZQKML-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.63
Rot. Bonds3

About 3-[[3-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione

3-[[3-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 55542816) has the molecular formula C19H16N2O3S2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-[[3-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[[3-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID55542816
Molecular FormulaC19H16N2O3S2
Molecular Weight384.48 g/mol
Exact Mass384.06
IUPAC Name3-[[3-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1CSC(=O)N1Cc1cccc(C(=O)N2CCSc3ccccc32)c1
InChIInChI=1S/C19H16N2O3S2/c22-17-12-26-19(24)21(17)11-13-4-3-5-14(10-13)18(23)20-8-9-25-16-7-2-1-6-15(16)20/h1-7,10H,8-9,11-12H2
InChIKeyOPUMFPXEHZQKML-UHFFFAOYSA-N
XLogP3.63
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(3-bromophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 51155277
3-[[3-(6-propan-2-yl-3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 55674090
[4-(aminomethyl)phenyl]-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 61260592
3-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-N-propylbenzamide
CID 4004507
2,3-dihydro-1,4-benzothiazin-4-yl-(3-methoxyphenyl)methanone
CID 47005086
3-[[3-(8-methoxy-3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 55632813
3-[[3-[3-(methylamino)piperidine-1-carbonyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride
CID 119490977
(4-tert-butylphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 51065210
N-(3-aminopropyl)-N-benzyl-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
CID 120649648
2,3-dihydro-1,4-benzothiazin-4-yl-(4-fluorophenyl)methanone
CID 47005084
N-(4-bromophenyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
CID 36704293
N-(3-aminopropyl)-N-benzyl-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide;hydrochloride
CID 120649647

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[[3-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 55542816) is 3-[[3-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[[3-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[[3-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione is O=C1CSC(=O)N1Cc1cccc(C(=O)N2CCSc3ccccc32)c1.
What is the InChIKey of 3-[[3-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is OPUMFPXEHZQKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3S2/c22-17-12-26-19(24)21(17)11-13-4-3-5-14(10-13)18(23)20-8-9-25-16-7-2-1-6-15(16)20/h1-7,10H,8-9,11-12H2.
What are the key properties of 3-[[3-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
3-[[3-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 384.48 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 55542816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).