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

C8H9NOS — CID 10583208

IUPAC(E)-2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enal
SMILESC/C(C=O)=C\c1csc(C)n1
InChIInChI=1S/C8H9NOS/c1-6(4-10)3-8-5-11-7(2)9-8/h3-5H,1-2H3/b6-3+
InChIKeyWYCFAQGMIOYSTN-ZZXKWVIFSA-N
MW167.23 g/mol
LogP2.05
Rot. Bonds2

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

(E)-2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enal (PubChem CID 10583208) has the molecular formula C8H9NOS and a molecular weight of 167.23 g/mol. Its IUPAC name is (E)-2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enal.

Molecular Properties

Compound Name(E)-2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enal
PubChem CID10583208
Molecular FormulaC8H9NOS
Molecular Weight167.23 g/mol
Exact Mass167.04
IUPAC Name(E)-2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enal
SMILESC/C(C=O)=C\c1csc(C)n1
InChIInChI=1S/C8H9NOS/c1-6(4-10)3-8-5-11-7(2)9-8/h3-5H,1-2H3/b6-3+
InChIKeyWYCFAQGMIOYSTN-ZZXKWVIFSA-N
XLogP2.05
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 52.05
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enal?
The IUPAC name of (E)-2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enal (CID 10583208) is (E)-2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enal.
What is the SMILES notation for (E)-2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enal?
The canonical SMILES for (E)-2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enal is C/C(C=O)=C\c1csc(C)n1.
What is the InChIKey of (E)-2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enal?
The InChIKey is WYCFAQGMIOYSTN-ZZXKWVIFSA-N. The full InChI is InChI=1S/C8H9NOS/c1-6(4-10)3-8-5-11-7(2)9-8/h3-5H,1-2H3/b6-3+.
What are the key properties of (E)-2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enal?
(E)-2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enal has a molecular weight of 167.23 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enal is sourced from PubChem (CID 10583208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).