4-[(E)-3-(2-pyridin-4-yl-1,3-thiazol-5-yl)prop-2-enoyl]thiophene-2-carboxylic acid

C16H10N2O3S2 — CID 86813330

IUPAC4-[(E)-3-(2-pyridin-4-yl-1,3-thiazol-5-yl)prop-2-enoyl]thiophene-2-carboxylic acid
SMILESO=C(/C=C/c1cnc(-c2ccncc2)s1)c1csc(C(=O)O)c1
InChIInChI=1S/C16H10N2O3S2/c19-13(11-7-14(16(20)21)22-9-11)2-1-12-8-18-15(23-12)10-3-5-17-6-4-10/h1-9H,(H,20,21)/b2-1+
InChIKeyUSLSQAVUJCQSKW-OWOJBTEDSA-N
MW342.40 g/mol
LogP3.86
Rot. Bonds5

About 4-[(E)-3-(2-pyridin-4-yl-1,3-thiazol-5-yl)prop-2-enoyl]thiophene-2-carboxylic acid

4-[(E)-3-(2-pyridin-4-yl-1,3-thiazol-5-yl)prop-2-enoyl]thiophene-2-carboxylic acid (PubChem CID 86813330) has the molecular formula C16H10N2O3S2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 4-[(E)-3-(2-pyridin-4-yl-1,3-thiazol-5-yl)prop-2-enoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(E)-3-(2-pyridin-4-yl-1,3-thiazol-5-yl)prop-2-enoyl]thiophene-2-carboxylic acid
PubChem CID86813330
Molecular FormulaC16H10N2O3S2
Molecular Weight342.40 g/mol
Exact Mass342.01
IUPAC Name4-[(E)-3-(2-pyridin-4-yl-1,3-thiazol-5-yl)prop-2-enoyl]thiophene-2-carboxylic acid
SMILESO=C(/C=C/c1cnc(-c2ccncc2)s1)c1csc(C(=O)O)c1
InChIInChI=1S/C16H10N2O3S2/c19-13(11-7-14(16(20)21)22-9-11)2-1-12-8-18-15(23-12)10-3-5-17-6-4-10/h1-9H,(H,20,21)/b2-1+
InChIKeyUSLSQAVUJCQSKW-OWOJBTEDSA-N
XLogP3.86
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[(E)-3-(2-pyridin-4-yl-1,3-thiazol-5-yl)prop-2-enoyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[(E)-3-(2-pyridin-4-yl-1,3-thiazol-5-yl)prop-2-enoyl]thiophene-2-carboxylic acid (CID 86813330) is 4-[(E)-3-(2-pyridin-4-yl-1,3-thiazol-5-yl)prop-2-enoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(E)-3-(2-pyridin-4-yl-1,3-thiazol-5-yl)prop-2-enoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[(E)-3-(2-pyridin-4-yl-1,3-thiazol-5-yl)prop-2-enoyl]thiophene-2-carboxylic acid is O=C(/C=C/c1cnc(-c2ccncc2)s1)c1csc(C(=O)O)c1.
What is the InChIKey of 4-[(E)-3-(2-pyridin-4-yl-1,3-thiazol-5-yl)prop-2-enoyl]thiophene-2-carboxylic acid?
The InChIKey is USLSQAVUJCQSKW-OWOJBTEDSA-N. The full InChI is InChI=1S/C16H10N2O3S2/c19-13(11-7-14(16(20)21)22-9-11)2-1-12-8-18-15(23-12)10-3-5-17-6-4-10/h1-9H,(H,20,21)/b2-1+.
What are the key properties of 4-[(E)-3-(2-pyridin-4-yl-1,3-thiazol-5-yl)prop-2-enoyl]thiophene-2-carboxylic acid?
4-[(E)-3-(2-pyridin-4-yl-1,3-thiazol-5-yl)prop-2-enoyl]thiophene-2-carboxylic acid has a molecular weight of 342.40 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(2-pyridin-4-yl-1,3-thiazol-5-yl)prop-2-enoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 86813330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).