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

C12H10N2O3S2 — CID 109375248

IUPAC(E)-3-[5-(1,3-thiazol-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C(=O)NCc2nccs2)s1
InChIInChI=1S/C12H10N2O3S2/c15-11(16)4-2-8-1-3-9(19-8)12(17)14-7-10-13-5-6-18-10/h1-6H,7H2,(H,14,17)(H,15,16)/b4-2+
InChIKeyXJGGUSDFEIIXHZ-DUXPYHPUSA-N
MW294.36 g/mol
LogP2.23
Rot. Bonds5

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

(E)-3-[5-(1,3-thiazol-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 109375248) has the molecular formula C12H10N2O3S2 and a molecular weight of 294.36 g/mol. Its IUPAC name is (E)-3-[5-(1,3-thiazol-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(1,3-thiazol-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
PubChem CID109375248
Molecular FormulaC12H10N2O3S2
Molecular Weight294.36 g/mol
Exact Mass294.01
IUPAC Name(E)-3-[5-(1,3-thiazol-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C(=O)NCc2nccs2)s1
InChIInChI=1S/C12H10N2O3S2/c15-11(16)4-2-8-1-3-9(19-8)12(17)14-7-10-13-5-6-18-10/h1-6H,7H2,(H,14,17)(H,15,16)/b4-2+
InChIKeyXJGGUSDFEIIXHZ-DUXPYHPUSA-N
XLogP2.23
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.23
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

5-(1,3-thiazol-2-ylmethylcarbamoyl)thiophene-2-carboxylic acid
CID 55021448
3-[5-(benzylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 76907200
3-[5-(1,3-thiazol-4-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 77009155
3-[4-(1,3-thiazol-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79691555
3-[5-[(1-methylimidazol-2-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76994691
3-[5-[(5-methylpyrazin-2-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76950586
3-[5-[(2-methylpyrazol-3-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76989072
3-[5-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76907015
(E)-3-[5-[(4-methyl-3-pyridinyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 114957413
(E)-3-[5-(propylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 109375185
3-[5-[(3-fluorophenyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76907094
3-[5-[2-(dimethylamino)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 54971487

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(1,3-thiazol-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(1,3-thiazol-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid (CID 109375248) is (E)-3-[5-(1,3-thiazol-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(1,3-thiazol-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(1,3-thiazol-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(C(=O)NCc2nccs2)s1.
What is the InChIKey of (E)-3-[5-(1,3-thiazol-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is XJGGUSDFEIIXHZ-DUXPYHPUSA-N. The full InChI is InChI=1S/C12H10N2O3S2/c15-11(16)4-2-8-1-3-9(19-8)12(17)14-7-10-13-5-6-18-10/h1-6H,7H2,(H,14,17)(H,15,16)/b4-2+.
What are the key properties of (E)-3-[5-(1,3-thiazol-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
(E)-3-[5-(1,3-thiazol-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 294.36 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(1,3-thiazol-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 109375248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).