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

C11H12N2O3S — CID 54971230

IUPAC3-[2-(cyclobutanecarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cnc(NC(=O)C2CCC2)s1
InChIInChI=1S/C11H12N2O3S/c14-9(15)5-4-8-6-12-11(17-8)13-10(16)7-2-1-3-7/h4-7H,1-3H2,(H,14,15)(H,12,13,16)
InChIKeyTZTAMETURQDTRV-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.98
Rot. Bonds4

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

3-[2-(cyclobutanecarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 54971230) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is 3-[2-(cyclobutanecarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(cyclobutanecarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID54971230
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Name3-[2-(cyclobutanecarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cnc(NC(=O)C2CCC2)s1
InChIInChI=1S/C11H12N2O3S/c14-9(15)5-4-8-6-12-11(17-8)13-10(16)7-2-1-3-7/h4-7H,1-3H2,(H,14,15)(H,12,13,16)
InChIKeyTZTAMETURQDTRV-UHFFFAOYSA-N
XLogP1.98
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 54971329
CID 54971329
CID 77099540
CID 77099540
CID 81932164
CID 81932164
CID 94230811
CID 94230811
CID 59921777
CID 59921777
CID 72596587
CID 72596587
CID 88467545
CID 88467545
CID 88578524
CID 88578524
CID 54971179
CID 54971179
CID 54971181
CID 54971181
CID 54971183
CID 54971183
CID 54971184
CID 54971184

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclobutanecarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-(cyclobutanecarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid (CID 54971230) is 3-[2-(cyclobutanecarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(cyclobutanecarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(cyclobutanecarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid is O=C(O)C=Cc1cnc(NC(=O)C2CCC2)s1.
What is the InChIKey of 3-[2-(cyclobutanecarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is TZTAMETURQDTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c14-9(15)5-4-8-6-12-11(17-8)13-10(16)7-2-1-3-7/h4-7H,1-3H2,(H,14,15)(H,12,13,16).
What are the key properties of 3-[2-(cyclobutanecarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
3-[2-(cyclobutanecarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 252.29 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclobutanecarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 54971230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).