(E)-3-(2-phenyl-1,3-thiazol-4-yl)prop-2-enal

C12H9NOS — CID 101014013

IUPAC(E)-3-(2-phenyl-1,3-thiazol-4-yl)prop-2-enal
SMILESO=C/C=C/c1csc(-c2ccccc2)n1
InChIInChI=1S/C12H9NOS/c14-8-4-7-11-9-15-12(13-11)10-5-2-1-3-6-10/h1-9H/b7-4+
InChIKeyJTNDCBWXSFDNHI-QPJJXVBHSA-N
MW215.28 g/mol
LogP3.02
Rot. Bonds3

About (E)-3-(2-phenyl-1,3-thiazol-4-yl)prop-2-enal

(E)-3-(2-phenyl-1,3-thiazol-4-yl)prop-2-enal (PubChem CID 101014013) has the molecular formula C12H9NOS and a molecular weight of 215.28 g/mol. Its IUPAC name is (E)-3-(2-phenyl-1,3-thiazol-4-yl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(2-phenyl-1,3-thiazol-4-yl)prop-2-enal
PubChem CID101014013
Molecular FormulaC12H9NOS
Molecular Weight215.28 g/mol
Exact Mass215.04
IUPAC Name(E)-3-(2-phenyl-1,3-thiazol-4-yl)prop-2-enal
SMILESO=C/C=C/c1csc(-c2ccccc2)n1
InChIInChI=1S/C12H9NOS/c14-8-4-7-11-9-15-12(13-11)10-5-2-1-3-6-10/h1-9H/b7-4+
InChIKeyJTNDCBWXSFDNHI-QPJJXVBHSA-N
XLogP3.02
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-hydroxyphenyl)-3-(2-phenyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 163050348
1,3-dimethyl-5-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 39973884
(1E,6E)-1-(4-hydroxyphenyl)-7-(2-phenyl-1,3-thiazol-4-yl)hepta-1,6-diene-3,5-dione
CID 68550459
N-(2-phenyl-1,3-thiazol-4-yl)formamide
CID 174971038
(3Z)-3-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-2-benzofuran-1-one
CID 59842927
(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]prop-2-enoic acid
CID 5376329
2-(4-chlorophenyl)-1,3-thiazole-4-carbaldehyde
CID 2115215
(E)-3-(2-ethyl-1,3-thiazol-4-yl)prop-2-enal
CID 131233241
CID 172941484
CID 172941484
2-phenyl-1,3-thiazol-4-ol
CID 568728
2-(3-aminophenyl)-1,3-thiazole-4-carbaldehyde
CID 45480208
4-[(E)-2-(3,4-dimethoxy-5-methylphenyl)ethenyl]-2-phenyl-1,3-thiazole
CID 58477864

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-phenyl-1,3-thiazol-4-yl)prop-2-enal?
The IUPAC name of (E)-3-(2-phenyl-1,3-thiazol-4-yl)prop-2-enal (CID 101014013) is (E)-3-(2-phenyl-1,3-thiazol-4-yl)prop-2-enal.
What is the SMILES notation for (E)-3-(2-phenyl-1,3-thiazol-4-yl)prop-2-enal?
The canonical SMILES for (E)-3-(2-phenyl-1,3-thiazol-4-yl)prop-2-enal is O=C/C=C/c1csc(-c2ccccc2)n1.
What is the InChIKey of (E)-3-(2-phenyl-1,3-thiazol-4-yl)prop-2-enal?
The InChIKey is JTNDCBWXSFDNHI-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H9NOS/c14-8-4-7-11-9-15-12(13-11)10-5-2-1-3-6-10/h1-9H/b7-4+.
What are the key properties of (E)-3-(2-phenyl-1,3-thiazol-4-yl)prop-2-enal?
(E)-3-(2-phenyl-1,3-thiazol-4-yl)prop-2-enal has a molecular weight of 215.28 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-phenyl-1,3-thiazol-4-yl)prop-2-enal is sourced from PubChem (CID 101014013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).