(E)-2-cyano-3-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoic acid

C10H7N3O2S — CID 43244886

IUPAC(E)-2-cyano-3-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoic acid
SMILESCc1nc2sccn2c1/C=C(\C#N)C(=O)O
InChIInChI=1S/C10H7N3O2S/c1-6-8(4-7(5-11)9(14)15)13-2-3-16-10(13)12-6/h2-4H,1H3,(H,14,15)/b7-4+
InChIKeyXFIBWJSASLYSMQ-QPJJXVBHSA-N
MW233.25 g/mol
LogP1.70
Rot. Bonds2

About (E)-2-cyano-3-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoic acid

(E)-2-cyano-3-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoic acid (PubChem CID 43244886) has the molecular formula C10H7N3O2S and a molecular weight of 233.25 g/mol. Its IUPAC name is (E)-2-cyano-3-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoic acid
PubChem CID43244886
Molecular FormulaC10H7N3O2S
Molecular Weight233.25 g/mol
Exact Mass233.03
IUPAC Name(E)-2-cyano-3-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoic acid
SMILESCc1nc2sccn2c1/C=C(\C#N)C(=O)O
InChIInChI=1S/C10H7N3O2S/c1-6-8(4-7(5-11)9(14)15)13-2-3-16-10(13)12-6/h2-4H,1H3,(H,14,15)/b7-4+
InChIKeyXFIBWJSASLYSMQ-QPJJXVBHSA-N
XLogP1.70
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoic acid (CID 43244886) is (E)-2-cyano-3-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoic acid is Cc1nc2sccn2c1/C=C(\C#N)C(=O)O.
What is the InChIKey of (E)-2-cyano-3-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoic acid?
The InChIKey is XFIBWJSASLYSMQ-QPJJXVBHSA-N. The full InChI is InChI=1S/C10H7N3O2S/c1-6-8(4-7(5-11)9(14)15)13-2-3-16-10(13)12-6/h2-4H,1H3,(H,14,15)/b7-4+.
What are the key properties of (E)-2-cyano-3-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoic acid?
(E)-2-cyano-3-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoic acid has a molecular weight of 233.25 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 43244886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).