(E)-2-cyano-3-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]prop-2-enoic acid

C15H12N2O3S — CID 97359777

IUPAC(E)-2-cyano-3-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]prop-2-enoic acid
SMILESCc1ccc(OCc2nc(/C=C(\C#N)C(=O)O)cs2)cc1
InChIInChI=1S/C15H12N2O3S/c1-10-2-4-13(5-3-10)20-8-14-17-12(9-21-14)6-11(7-16)15(18)19/h2-6,9H,8H2,1H3,(H,18,19)/b11-6+
InChIKeyMFNNDHKEFOTJIC-IZZDOVSWSA-N
MW300.34 g/mol
LogP3.02
Rot. Bonds5

About (E)-2-cyano-3-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]prop-2-enoic acid

(E)-2-cyano-3-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]prop-2-enoic acid (PubChem CID 97359777) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is (E)-2-cyano-3-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]prop-2-enoic acid
PubChem CID97359777
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Name(E)-2-cyano-3-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]prop-2-enoic acid
SMILESCc1ccc(OCc2nc(/C=C(\C#N)C(=O)O)cs2)cc1
InChIInChI=1S/C15H12N2O3S/c1-10-2-4-13(5-3-10)20-8-14-17-12(9-21-14)6-11(7-16)15(18)19/h2-6,9H,8H2,1H3,(H,18,19)/b11-6+
InChIKeyMFNNDHKEFOTJIC-IZZDOVSWSA-N
XLogP3.02
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 53.02
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-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]prop-2-enoic acid (CID 97359777) is (E)-2-cyano-3-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]prop-2-enoic acid is Cc1ccc(OCc2nc(/C=C(\C#N)C(=O)O)cs2)cc1.
What is the InChIKey of (E)-2-cyano-3-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]prop-2-enoic acid?
The InChIKey is MFNNDHKEFOTJIC-IZZDOVSWSA-N. The full InChI is InChI=1S/C15H12N2O3S/c1-10-2-4-13(5-3-10)20-8-14-17-12(9-21-14)6-11(7-16)15(18)19/h2-6,9H,8H2,1H3,(H,18,19)/b11-6+.
What are the key properties of (E)-2-cyano-3-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]prop-2-enoic acid?
(E)-2-cyano-3-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]prop-2-enoic acid has a molecular weight of 300.34 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 97359777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).