(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

C13H12N2O4S — CID 103980185

IUPAC(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
SMILESO=C(O)/C=C/c1cnc(N2C(=O)C3CCCC3C2=O)s1
InChIInChI=1S/C13H12N2O4S/c16-10(17)5-4-7-6-14-13(20-7)15-11(18)8-2-1-3-9(8)12(15)19/h4-6,8-9H,1-3H2,(H,16,17)/b5-4+
InChIKeyYXWLYSCOMBAFTH-SNAWJCMRSA-N
MW292.32 g/mol
LogP1.53
Rot. Bonds3

About (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

(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 (PubChem CID 103980185) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID103980185
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name(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
SMILESO=C(O)/C=C/c1cnc(N2C(=O)C3CCCC3C2=O)s1
InChIInChI=1S/C13H12N2O4S/c16-10(17)5-4-7-6-14-13(20-7)15-11(18)8-2-1-3-9(8)12(15)19/h4-6,8-9H,1-3H2,(H,16,17)/b5-4+
InChIKeyYXWLYSCOMBAFTH-SNAWJCMRSA-N
XLogP1.53
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)/C=C/c1cnc(N2C(=O)C3CCCC3C2=O)s1.
What is the InChIKey of (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?
The InChIKey is YXWLYSCOMBAFTH-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H12N2O4S/c16-10(17)5-4-7-6-14-13(20-7)15-11(18)8-2-1-3-9(8)12(15)19/h4-6,8-9H,1-3H2,(H,16,17)/b5-4+.
What are the key properties of (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?
(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 has a molecular weight of 292.32 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 103980185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).