2-[4-[bis(prop-2-enyl)carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

C13H20N2O5S — CID 80515081

IUPAC2-[4-[bis(prop-2-enyl)carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESC=CCN(CC=C)C(=O)N1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C13H20N2O5S/c1-3-5-14(6-4-2)13(18)15-7-8-21(19,20)10-11(15)9-12(16)17/h3-4,11H,1-2,5-10H2,(H,16,17)
InChIKeyRPFOLKCSHNPVHR-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.35
Rot. Bonds6

About 2-[4-[bis(prop-2-enyl)carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

2-[4-[bis(prop-2-enyl)carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80515081) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-[4-[bis(prop-2-enyl)carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[bis(prop-2-enyl)carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID80515081
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name2-[4-[bis(prop-2-enyl)carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESC=CCN(CC=C)C(=O)N1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C13H20N2O5S/c1-3-5-14(6-4-2)13(18)15-7-8-21(19,20)10-11(15)9-12(16)17/h3-4,11H,1-2,5-10H2,(H,16,17)
InChIKeyRPFOLKCSHNPVHR-UHFFFAOYSA-N
XLogP0.35
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(prop-2-enyl)carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-[bis(prop-2-enyl)carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 80515081) is 2-[4-[bis(prop-2-enyl)carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[bis(prop-2-enyl)carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-[bis(prop-2-enyl)carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is C=CCN(CC=C)C(=O)N1CCS(=O)(=O)CC1CC(=O)O.
What is the InChIKey of 2-[4-[bis(prop-2-enyl)carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is RPFOLKCSHNPVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-3-5-14(6-4-2)13(18)15-7-8-21(19,20)10-11(15)9-12(16)17/h3-4,11H,1-2,5-10H2,(H,16,17).
What are the key properties of 2-[4-[bis(prop-2-enyl)carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-[bis(prop-2-enyl)carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 316.38 g/mol, XLogP of 0.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(prop-2-enyl)carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80515081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).