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

C11H13N3O3S — CID 79155683

IUPAC3-[2-(pyrrolidine-1-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cnc(NC(=O)N2CCCC2)s1
InChIInChI=1S/C11H13N3O3S/c15-9(16)4-3-8-7-12-10(18-8)13-11(17)14-5-1-2-6-14/h3-4,7H,1-2,5-6H2,(H,15,16)(H,12,13,17)
InChIKeyRBRSESBUHGZBNI-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.87
Rot. Bonds3

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

3-[2-(pyrrolidine-1-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 79155683) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is 3-[2-(pyrrolidine-1-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(pyrrolidine-1-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID79155683
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name3-[2-(pyrrolidine-1-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cnc(NC(=O)N2CCCC2)s1
InChIInChI=1S/C11H13N3O3S/c15-9(16)4-3-8-7-12-10(18-8)13-11(17)14-5-1-2-6-14/h3-4,7H,1-2,5-6H2,(H,15,16)(H,12,13,17)
InChIKeyRBRSESBUHGZBNI-UHFFFAOYSA-N
XLogP1.87
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.87
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-(pyrrolidine-1-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-(pyrrolidine-1-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid (CID 79155683) is 3-[2-(pyrrolidine-1-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(pyrrolidine-1-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(pyrrolidine-1-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid is O=C(O)C=Cc1cnc(NC(=O)N2CCCC2)s1.
What is the InChIKey of 3-[2-(pyrrolidine-1-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is RBRSESBUHGZBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c15-9(16)4-3-8-7-12-10(18-8)13-11(17)14-5-1-2-6-14/h3-4,7H,1-2,5-6H2,(H,15,16)(H,12,13,17).
What are the key properties of 3-[2-(pyrrolidine-1-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
3-[2-(pyrrolidine-1-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 267.31 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(pyrrolidine-1-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 79155683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).