(E)-3-[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid

C14H14N2O2S — CID 109375641

IUPAC(E)-3-[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
SMILESCn1ccnc1SCc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C14H14N2O2S/c1-16-8-7-15-14(16)19-10-12-4-2-3-11(9-12)5-6-13(17)18/h2-9H,10H2,1H3,(H,17,18)/b6-5+
InChIKeyROWFNTLFFQFJQU-AATRIKPKSA-N
MW274.35 g/mol
LogP2.81
Rot. Bonds5

About (E)-3-[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid

(E)-3-[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid (PubChem CID 109375641) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is (E)-3-[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
PubChem CID109375641
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name(E)-3-[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
SMILESCn1ccnc1SCc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C14H14N2O2S/c1-16-8-7-15-14(16)19-10-12-4-2-3-11(9-12)5-6-13(17)18/h2-9H,10H2,1H3,(H,17,18)/b6-5+
InChIKeyROWFNTLFFQFJQU-AATRIKPKSA-N
XLogP2.81
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
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 (E)-3-[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid (CID 109375641) is (E)-3-[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid is Cn1ccnc1SCc1cccc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The InChIKey is ROWFNTLFFQFJQU-AATRIKPKSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-16-8-7-15-14(16)19-10-12-4-2-3-11(9-12)5-6-13(17)18/h2-9H,10H2,1H3,(H,17,18)/b6-5+.
What are the key properties of (E)-3-[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid?
(E)-3-[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid has a molecular weight of 274.35 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 109375641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).