(E)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]prop-2-enoic acid

C11H13N3O4S — CID 113388410

IUPAC(E)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc(N2CCS(=O)(=O)CC2)nc1
InChIInChI=1S/C11H13N3O4S/c15-10(16)2-1-9-7-12-11(13-8-9)14-3-5-19(17,18)6-4-14/h1-2,7-8H,3-6H2,(H,15,16)/b2-1+
InChIKeyQGHWCAPOBVXDSX-OWOJBTEDSA-N
MW283.31 g/mol
LogP-0.19
Rot. Bonds3

About (E)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]prop-2-enoic acid

(E)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]prop-2-enoic acid (PubChem CID 113388410) has the molecular formula C11H13N3O4S and a molecular weight of 283.31 g/mol. Its IUPAC name is (E)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]prop-2-enoic acid
PubChem CID113388410
Molecular FormulaC11H13N3O4S
Molecular Weight283.31 g/mol
Exact Mass283.06
IUPAC Name(E)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc(N2CCS(=O)(=O)CC2)nc1
InChIInChI=1S/C11H13N3O4S/c15-10(16)2-1-9-7-12-11(13-8-9)14-3-5-19(17,18)6-4-14/h1-2,7-8H,3-6H2,(H,15,16)/b2-1+
InChIKeyQGHWCAPOBVXDSX-OWOJBTEDSA-N
XLogP-0.19
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-(Dimethylamino)pyrimidin-5-YL)acrylic acid
CID 17604151
(E)-3-(2-(Methylthio)pyrimidin-5-yl)acrylic acid
CID 17604149
(E)-3-(2-(Ethylthio)pyrimidin-5-yl)acrylic acid
CID 17604150
(E)-3-[2-(diethylamino)pyrimidin-5-yl]prop-2-enoic acid
CID 17604152
(E)-3-(2-propylsulfanylpyrimidin-5-yl)prop-2-enoic acid
CID 17606158
(E)-3-(2-prop-2-enylsulfanylpyrimidin-5-yl)prop-2-enoic acid
CID 17606161
(E)-3-(2-butylsulfanylpyrimidin-5-yl)prop-2-enoic acid
CID 17606162
(E)-3-[2-(2-methylpropylsulfanyl)pyrimidin-5-yl]prop-2-enoic acid
CID 17606165
(E)-3-(2-pentylsulfanylpyrimidin-5-yl)prop-2-enoic acid
CID 17606169
(E)-3-[2-(3-methylbutylsulfanyl)pyrimidin-5-yl]prop-2-enoic acid
CID 17606170
(E)-3-(2-hexylsulfanylpyrimidin-5-yl)prop-2-enoic acid
CID 17606175
(E)-3-(2-cyclohexylsulfanylpyrimidin-5-yl)prop-2-enoic acid
CID 17606176

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]prop-2-enoic acid (CID 113388410) is (E)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]prop-2-enoic acid is O=C(O)/C=C/c1cnc(N2CCS(=O)(=O)CC2)nc1.
What is the InChIKey of (E)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]prop-2-enoic acid?
The InChIKey is QGHWCAPOBVXDSX-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H13N3O4S/c15-10(16)2-1-9-7-12-11(13-8-9)14-3-5-19(17,18)6-4-14/h1-2,7-8H,3-6H2,(H,15,16)/b2-1+.
What are the key properties of (E)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]prop-2-enoic acid?
(E)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]prop-2-enoic acid has a molecular weight of 283.31 g/mol, XLogP of -0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]prop-2-enoic acid is sourced from PubChem (CID 113388410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).