(E)-3-[2-(oxolane-3-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid

C11H12N2O4S — CID 109374924

IUPAC(E)-3-[2-(oxolane-3-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc(NC(=O)C2CCOC2)s1
InChIInChI=1S/C11H12N2O4S/c14-9(15)2-1-8-5-12-11(18-8)13-10(16)7-3-4-17-6-7/h1-2,5,7H,3-4,6H2,(H,14,15)(H,12,13,16)/b2-1+
InChIKeyUHTCMMIUMQKUAH-OWOJBTEDSA-N
MW268.29 g/mol
LogP1.22
Rot. Bonds4

About (E)-3-[2-(oxolane-3-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid

(E)-3-[2-(oxolane-3-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 109374924) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is (E)-3-[2-(oxolane-3-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(oxolane-3-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID109374924
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name(E)-3-[2-(oxolane-3-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc(NC(=O)C2CCOC2)s1
InChIInChI=1S/C11H12N2O4S/c14-9(15)2-1-8-5-12-11(18-8)13-10(16)7-3-4-17-6-7/h1-2,5,7H,3-4,6H2,(H,14,15)(H,12,13,16)/b2-1+
InChIKeyUHTCMMIUMQKUAH-OWOJBTEDSA-N
XLogP1.22
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(cyclopentanecarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 54971231
3-[2-(pyrrolidine-1-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 79155683
(E)-3-[2-(methoxycarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82239051
N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]oxolane-3-carboxamide
CID 61277085
3-[2-(propan-2-ylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 54971183
3-[2-(3-methylsulfanylpropanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 77021775
3-[2-[(1-cyclopropylpyrrole-2-carbonyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 76907533
(3S)-N-(4-cyclopropyl-1,3-thiazol-2-yl)oxolane-3-carboxamide
CID 94211482
3-[2-[(4-chlorobenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 76907794
(E)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 112603830
(3R)-N-[5-(3-chloroisoquinolin-6-yl)-1,3-thiazol-2-yl]oxolane-3-carboxamide
CID 168925210
N-(5-fluoro-1,3-thiazol-2-yl)oxetane-3-carboxamide
CID 175957268

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(oxolane-3-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(oxolane-3-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid (CID 109374924) is (E)-3-[2-(oxolane-3-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(oxolane-3-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(oxolane-3-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid is O=C(O)/C=C/c1cnc(NC(=O)C2CCOC2)s1.
What is the InChIKey of (E)-3-[2-(oxolane-3-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is UHTCMMIUMQKUAH-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H12N2O4S/c14-9(15)2-1-8-5-12-11(18-8)13-10(16)7-3-4-17-6-7/h1-2,5,7H,3-4,6H2,(H,14,15)(H,12,13,16)/b2-1+.
What are the key properties of (E)-3-[2-(oxolane-3-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[2-(oxolane-3-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 268.29 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(oxolane-3-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 109374924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).