(Z)-3-(1H-imidazol-5-yl)-2-(thiophen-2-ylmethyl)prop-2-enoic acid

C11H10N2O2S — CID 19387320

IUPAC(Z)-3-(1H-imidazol-5-yl)-2-(thiophen-2-ylmethyl)prop-2-enoic acid
SMILESO=C(O)/C(=C\c1cnc[nH]1)Cc1cccs1
InChIInChI=1S/C11H10N2O2S/c14-11(15)8(4-9-6-12-7-13-9)5-10-2-1-3-16-10/h1-4,6-7H,5H2,(H,12,13)(H,14,15)/b8-4-
InChIKeyCLMXOIZGONVAML-YWEYNIOJSA-N
MW234.28 g/mol
LogP2.18
Rot. Bonds4

About (Z)-3-(1H-imidazol-5-yl)-2-(thiophen-2-ylmethyl)prop-2-enoic acid

(Z)-3-(1H-imidazol-5-yl)-2-(thiophen-2-ylmethyl)prop-2-enoic acid (PubChem CID 19387320) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is (Z)-3-(1H-imidazol-5-yl)-2-(thiophen-2-ylmethyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(1H-imidazol-5-yl)-2-(thiophen-2-ylmethyl)prop-2-enoic acid
PubChem CID19387320
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Name(Z)-3-(1H-imidazol-5-yl)-2-(thiophen-2-ylmethyl)prop-2-enoic acid
SMILESO=C(O)/C(=C\c1cnc[nH]1)Cc1cccs1
InChIInChI=1S/C11H10N2O2S/c14-11(15)8(4-9-6-12-7-13-9)5-10-2-1-3-16-10/h1-4,6-7H,5H2,(H,12,13)(H,14,15)/b8-4-
InChIKeyCLMXOIZGONVAML-YWEYNIOJSA-N
XLogP2.18
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (Z)-3-(1H-imidazol-5-yl)-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(1H-imidazol-5-yl)-2-(thiophen-2-ylmethyl)prop-2-enoic acid (CID 19387320) is (Z)-3-(1H-imidazol-5-yl)-2-(thiophen-2-ylmethyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(1H-imidazol-5-yl)-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(1H-imidazol-5-yl)-2-(thiophen-2-ylmethyl)prop-2-enoic acid is O=C(O)/C(=C\c1cnc[nH]1)Cc1cccs1.
What is the InChIKey of (Z)-3-(1H-imidazol-5-yl)-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
The InChIKey is CLMXOIZGONVAML-YWEYNIOJSA-N. The full InChI is InChI=1S/C11H10N2O2S/c14-11(15)8(4-9-6-12-7-13-9)5-10-2-1-3-16-10/h1-4,6-7H,5H2,(H,12,13)(H,14,15)/b8-4-.
What are the key properties of (Z)-3-(1H-imidazol-5-yl)-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
(Z)-3-(1H-imidazol-5-yl)-2-(thiophen-2-ylmethyl)prop-2-enoic acid has a molecular weight of 234.28 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1H-imidazol-5-yl)-2-(thiophen-2-ylmethyl)prop-2-enoic acid is sourced from PubChem (CID 19387320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).