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

C14H14N2O3S2 — CID 87522818

IUPAC(E)-3-[5-[(E)-2-(2-acetamido-3H-1,3-thiazol-2-yl)ethenyl]thiophen-3-yl]prop-2-enoic acid
SMILESCC(=O)NC1(/C=C/c2cc(/C=C/C(=O)O)cs2)NC=CS1
InChIInChI=1S/C14H14N2O3S2/c1-10(17)16-14(15-6-7-21-14)5-4-12-8-11(9-20-12)2-3-13(18)19/h2-9,15H,1H3,(H,16,17)(H,18,19)/b3-2+,5-4+
InChIKeyRKVUCDQOVZJDEQ-MQQKCMAXSA-N
MW322.41 g/mol
LogP2.46
Rot. Bonds5

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

(E)-3-[5-[(E)-2-(2-acetamido-3H-1,3-thiazol-2-yl)ethenyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 87522818) has the molecular formula C14H14N2O3S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is (E)-3-[5-[(E)-2-(2-acetamido-3H-1,3-thiazol-2-yl)ethenyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[(E)-2-(2-acetamido-3H-1,3-thiazol-2-yl)ethenyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID87522818
Molecular FormulaC14H14N2O3S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC Name(E)-3-[5-[(E)-2-(2-acetamido-3H-1,3-thiazol-2-yl)ethenyl]thiophen-3-yl]prop-2-enoic acid
SMILESCC(=O)NC1(/C=C/c2cc(/C=C/C(=O)O)cs2)NC=CS1
InChIInChI=1S/C14H14N2O3S2/c1-10(17)16-14(15-6-7-21-14)5-4-12-8-11(9-20-12)2-3-13(18)19/h2-9,15H,1H3,(H,16,17)(H,18,19)/b3-2+,5-4+
InChIKeyRKVUCDQOVZJDEQ-MQQKCMAXSA-N
XLogP2.46
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[5-[(E)-2-(2-acetamido-3H-1,3-thiazol-2-yl)ethenyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[(E)-2-(2-acetamido-3H-1,3-thiazol-2-yl)ethenyl]thiophen-3-yl]prop-2-enoic acid (CID 87522818) is (E)-3-[5-[(E)-2-(2-acetamido-3H-1,3-thiazol-2-yl)ethenyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[(E)-2-(2-acetamido-3H-1,3-thiazol-2-yl)ethenyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[(E)-2-(2-acetamido-3H-1,3-thiazol-2-yl)ethenyl]thiophen-3-yl]prop-2-enoic acid is CC(=O)NC1(/C=C/c2cc(/C=C/C(=O)O)cs2)NC=CS1.
What is the InChIKey of (E)-3-[5-[(E)-2-(2-acetamido-3H-1,3-thiazol-2-yl)ethenyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is RKVUCDQOVZJDEQ-MQQKCMAXSA-N. The full InChI is InChI=1S/C14H14N2O3S2/c1-10(17)16-14(15-6-7-21-14)5-4-12-8-11(9-20-12)2-3-13(18)19/h2-9,15H,1H3,(H,16,17)(H,18,19)/b3-2+,5-4+.
What are the key properties of (E)-3-[5-[(E)-2-(2-acetamido-3H-1,3-thiazol-2-yl)ethenyl]thiophen-3-yl]prop-2-enoic acid?
(E)-3-[5-[(E)-2-(2-acetamido-3H-1,3-thiazol-2-yl)ethenyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 322.41 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(E)-2-(2-acetamido-3H-1,3-thiazol-2-yl)ethenyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 87522818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).