3-[2-(3,5-dioxomorpholin-4-yl)-1,3-thiazol-5-yl]prop-2-enoic acid

C10H8N2O5S — CID 54971633

IUPAC3-[2-(3,5-dioxomorpholin-4-yl)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cnc(N2C(=O)COCC2=O)s1
InChIInChI=1S/C10H8N2O5S/c13-7-4-17-5-8(14)12(7)10-11-3-6(18-10)1-2-9(15)16/h1-3H,4-5H2,(H,15,16)
InChIKeyRJZWNDPMHPXGHK-UHFFFAOYSA-N
MW268.25 g/mol
LogP0.13
Rot. Bonds3

About 3-[2-(3,5-dioxomorpholin-4-yl)-1,3-thiazol-5-yl]prop-2-enoic acid

3-[2-(3,5-dioxomorpholin-4-yl)-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 54971633) has the molecular formula C10H8N2O5S and a molecular weight of 268.25 g/mol. Its IUPAC name is 3-[2-(3,5-dioxomorpholin-4-yl)-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(3,5-dioxomorpholin-4-yl)-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID54971633
Molecular FormulaC10H8N2O5S
Molecular Weight268.25 g/mol
Exact Mass268.02
IUPAC Name3-[2-(3,5-dioxomorpholin-4-yl)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cnc(N2C(=O)COCC2=O)s1
InChIInChI=1S/C10H8N2O5S/c13-7-4-17-5-8(14)12(7)10-11-3-6(18-10)1-2-9(15)16/h1-3H,4-5H2,(H,15,16)
InChIKeyRJZWNDPMHPXGHK-UHFFFAOYSA-N
XLogP0.13
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.25
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 103980185
3-[2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 76906643
(E)-3-(2-chloro-1,3-thiazol-5-yl)prop-2-enoic acid
CID 68877521
(E)-3-(2-ethyl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 82514719
(E)-3-[2-(morpholin-4-ylmethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82424816
3-(2-phenyl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 69008565
(E)-3-[2-(oxolane-3-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 109374924
(E)-3-[2-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82425070
3-[2-(2-ethoxyethylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 76988878
3-[2-(pyrrolidine-1-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 79155683
3-[2-(cyclopentanecarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 54971231
(E)-3-[2-(methoxycarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82239051

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dioxomorpholin-4-yl)-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-(3,5-dioxomorpholin-4-yl)-1,3-thiazol-5-yl]prop-2-enoic acid (CID 54971633) is 3-[2-(3,5-dioxomorpholin-4-yl)-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(3,5-dioxomorpholin-4-yl)-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(3,5-dioxomorpholin-4-yl)-1,3-thiazol-5-yl]prop-2-enoic acid is O=C(O)C=Cc1cnc(N2C(=O)COCC2=O)s1.
What is the InChIKey of 3-[2-(3,5-dioxomorpholin-4-yl)-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is RJZWNDPMHPXGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O5S/c13-7-4-17-5-8(14)12(7)10-11-3-6(18-10)1-2-9(15)16/h1-3H,4-5H2,(H,15,16).
What are the key properties of 3-[2-(3,5-dioxomorpholin-4-yl)-1,3-thiazol-5-yl]prop-2-enoic acid?
3-[2-(3,5-dioxomorpholin-4-yl)-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 268.25 g/mol, XLogP of 0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dioxomorpholin-4-yl)-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 54971633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).