3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

C16H19N3O5S — CID 168559183

IUPAC3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc(N3CCS(=O)(=O)CC3)cc2)C(=O)N1CCO
InChIInChI=1S/C16H19N3O5S/c20-8-5-19-15(21)11-14(16(19)22)17-12-1-3-13(4-2-12)18-6-9-25(23,24)10-7-18/h1-4,11,17,20H,5-10H2
InChIKeyWRXTXTKVZVYYBV-UHFFFAOYSA-N
MW365.41 g/mol
LogP-0.42
Rot. Bonds5

About 3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168559183) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is 3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168559183
Molecular FormulaC16H19N3O5S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Name3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc(N3CCS(=O)(=O)CC3)cc2)C(=O)N1CCO
InChIInChI=1S/C16H19N3O5S/c20-8-5-19-15(21)11-14(16(19)22)17-12-1-3-13(4-2-12)18-6-9-25(23,24)10-7-18/h1-4,11,17,20H,5-10H2
InChIKeyWRXTXTKVZVYYBV-UHFFFAOYSA-N
XLogP-0.42
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[4-(2,6-dimethylmorpholin-4-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560492
ethyl 1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]piperidine-4-carboxylate
CID 168559108
3-(4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 16647775
1-(2-hydroxyethyl)-3-(4-sulfanylanilino)pyrrole-2,5-dione
CID 168556665
4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid
CID 168556010
1-(2-hydroxyethyl)-3-[4-(1-phenylethenyl)anilino]pyrrole-2,5-dione
CID 168557531
2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]sulfanylacetic acid
CID 168558825
1-(2-hydroxyethyl)-3-[4-(1-hydroxyethyl)anilino]pyrrole-2,5-dione
CID 168556530
1-(2-hydroxyethyl)-3-(4-tritylanilino)pyrrole-2,5-dione
CID 168556758
1-(2-hydroxyethyl)-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylanilino]pyrrole-2,5-dione
CID 168557317
1-(2-hydroxyethyl)-3-[4-(trifluoromethylsulfanyl)anilino]pyrrole-2,5-dione
CID 168559349
1-(2-hydroxyethyl)-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione
CID 168556698

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168559183) is 3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is O=C1C=C(Nc2ccc(N3CCS(=O)(=O)CC3)cc2)C(=O)N1CCO.
What is the InChIKey of 3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is WRXTXTKVZVYYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5S/c20-8-5-19-15(21)11-14(16(19)22)17-12-1-3-13(4-2-12)18-6-9-25(23,24)10-7-18/h1-4,11,17,20H,5-10H2.
What are the key properties of 3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 365.41 g/mol, XLogP of -0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168559183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).