N-[3-(1,1-dioxothiazinan-2-yl)phenyl]prop-2-enamide

C13H16N2O3S — CID 166415169

IUPACN-[3-(1,1-dioxothiazinan-2-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(N2CCCCS2(=O)=O)c1
InChIInChI=1S/C13H16N2O3S/c1-2-13(16)14-11-6-5-7-12(10-11)15-8-3-4-9-19(15,17)18/h2,5-7,10H,1,3-4,8-9H2,(H,14,16)
InChIKeyHGDHOYDWMMWXPW-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.74
Rot. Bonds3

About N-[3-(1,1-dioxothiazinan-2-yl)phenyl]prop-2-enamide

N-[3-(1,1-dioxothiazinan-2-yl)phenyl]prop-2-enamide (PubChem CID 166415169) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is N-[3-(1,1-dioxothiazinan-2-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-(1,1-dioxothiazinan-2-yl)phenyl]prop-2-enamide
PubChem CID166415169
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC NameN-[3-(1,1-dioxothiazinan-2-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(N2CCCCS2(=O)=O)c1
InChIInChI=1S/C13H16N2O3S/c1-2-13(16)14-11-6-5-7-12(10-11)15-8-3-4-9-19(15,17)18/h2,5-7,10H,1,3-4,8-9H2,(H,14,16)
InChIKeyHGDHOYDWMMWXPW-UHFFFAOYSA-N
XLogP1.74
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-(1,1-dioxothiazinan-2-yl)phenyl]hydrazine
CID 82084710
N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-oxo-2-piperidin-1-ylacetamide
CID 45493330
4-tert-butyl-N-[3-(1,1-dioxothiazinan-2-yl)phenyl]benzamide
CID 112505496
3-chloro-N-[3-(1,1-dioxothiazinan-2-yl)phenyl]benzamide
CID 112505513
3-(1,1-dioxothiazinan-2-yl)-N-phenylbenzamide
CID 7686078
4-amino-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]butanamide
CID 22690097
(2R)-2-amino-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]propanamide
CID 119289907
N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]butanamide
CID 7638744
N-[3-(1,1-dioxothiazinan-2-yl)phenyl]-3-(4-methylphenyl)propanamide
CID 110303569
N-[3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide
CID 35331806
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(3-ethynylphenyl)prop-2-enamide
CID 46584982
(3S)-1-(2-amino-2-oxoethyl)-N-[3-(1,1-dioxothiazinan-2-yl)phenyl]piperidine-3-carboxamide
CID 92614404

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-dioxothiazinan-2-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[3-(1,1-dioxothiazinan-2-yl)phenyl]prop-2-enamide (CID 166415169) is N-[3-(1,1-dioxothiazinan-2-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-(1,1-dioxothiazinan-2-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[3-(1,1-dioxothiazinan-2-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(N2CCCCS2(=O)=O)c1.
What is the InChIKey of N-[3-(1,1-dioxothiazinan-2-yl)phenyl]prop-2-enamide?
The InChIKey is HGDHOYDWMMWXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-2-13(16)14-11-6-5-7-12(10-11)15-8-3-4-9-19(15,17)18/h2,5-7,10H,1,3-4,8-9H2,(H,14,16).
What are the key properties of N-[3-(1,1-dioxothiazinan-2-yl)phenyl]prop-2-enamide?
N-[3-(1,1-dioxothiazinan-2-yl)phenyl]prop-2-enamide has a molecular weight of 280.35 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-dioxothiazinan-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 166415169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).