3-[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]prop-2-enoic acid

C14H15NO5S — CID 76906794

IUPAC3-[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(C(=O)N2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C14H15NO5S/c16-13(17)5-4-11-2-1-3-12(10-11)14(18)15-6-8-21(19,20)9-7-15/h1-5,10H,6-9H2,(H,16,17)
InChIKeyVHJFQZWVXSTPFJ-UHFFFAOYSA-N
MW309.34 g/mol
LogP0.65
Rot. Bonds3

About 3-[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]prop-2-enoic acid

3-[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]prop-2-enoic acid (PubChem CID 76906794) has the molecular formula C14H15NO5S and a molecular weight of 309.34 g/mol. Its IUPAC name is 3-[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]prop-2-enoic acid
PubChem CID76906794
Molecular FormulaC14H15NO5S
Molecular Weight309.34 g/mol
Exact Mass309.07
IUPAC Name3-[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(C(=O)N2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C14H15NO5S/c16-13(17)5-4-11-2-1-3-12(10-11)14(18)15-6-8-21(19,20)9-7-15/h1-5,10H,6-9H2,(H,16,17)
InChIKeyVHJFQZWVXSTPFJ-UHFFFAOYSA-N
XLogP0.65
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-ethylpiperazine-1-carbonyl)phenyl]prop-2-enoic acid
CID 76906517
3-[3-(1,4-oxazepane-4-carbonyl)phenyl]prop-2-enoic acid
CID 76979165
(E)-3-[3-(3-methylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 109375240
3-[3-(3,3-dimethylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 77016560
3-[3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]prop-2-enoic acid
CID 77126544
(E)-3-[3-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enoic acid
CID 115966680
3-[3-(2-ethylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 76906648
3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-N'-hydroxybenzenecarboximidamide
CID 43581926
3-(3-prop-1-en-2-ylphenyl)prop-2-enoic acid
CID 154271010
3-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76907236
3-[3-(3,3-dimethylmorpholine-4-carbonyl)phenyl]prop-2-enoic acid
CID 76906957
3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylphenyl]prop-2-enoic acid
CID 76936206

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]prop-2-enoic acid (CID 76906794) is 3-[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(C(=O)N2CCS(=O)(=O)CC2)c1.
What is the InChIKey of 3-[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]prop-2-enoic acid?
The InChIKey is VHJFQZWVXSTPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5S/c16-13(17)5-4-11-2-1-3-12(10-11)14(18)15-6-8-21(19,20)9-7-15/h1-5,10H,6-9H2,(H,16,17).
What are the key properties of 3-[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]prop-2-enoic acid?
3-[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]prop-2-enoic acid has a molecular weight of 309.34 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76906794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).