3-(4-methyl-1,3-thiazol-5-yl)prop-2-enal

C7H7NOS — CID 79331088

IUPAC3-(4-methyl-1,3-thiazol-5-yl)prop-2-enal
SMILESCc1ncsc1C=CC=O
InChIInChI=1S/C7H7NOS/c1-6-7(3-2-4-9)10-5-8-6/h2-5H,1H3
InChIKeyAANADVYZDGLGQA-UHFFFAOYSA-N
MW153.21 g/mol
LogP1.66
Rot. Bonds2

About 3-(4-methyl-1,3-thiazol-5-yl)prop-2-enal

3-(4-methyl-1,3-thiazol-5-yl)prop-2-enal (PubChem CID 79331088) has the molecular formula C7H7NOS and a molecular weight of 153.21 g/mol. Its IUPAC name is 3-(4-methyl-1,3-thiazol-5-yl)prop-2-enal.

Molecular Properties

Compound Name3-(4-methyl-1,3-thiazol-5-yl)prop-2-enal
PubChem CID79331088
Molecular FormulaC7H7NOS
Molecular Weight153.21 g/mol
Exact Mass153.02
IUPAC Name3-(4-methyl-1,3-thiazol-5-yl)prop-2-enal
SMILESCc1ncsc1C=CC=O
InChIInChI=1S/C7H7NOS/c1-6-7(3-2-4-9)10-5-8-6/h2-5H,1H3
InChIKeyAANADVYZDGLGQA-UHFFFAOYSA-N
XLogP1.66
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.21
LogP ≤ 51.66
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

(2E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 57486043
4-methyl-5-[(E)-prop-1-enyl]-1,3-thiazole
CID 21037569
(E)-4-methyl-1-(5-methyl-1,3-thiazol-4-yl)pent-1-en-3-one
CID 22572748
(E)-4-methyl-1-(4-methyl-1,3-thiazol-5-yl)pent-1-en-3-one
CID 22572956
CID 53807152
CID 53807152
4-Methyl-1-(4-methyl-thiazol-5-yl)-pent-1-en-3-one
CID 53814806
Ethyl 3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoate
CID 54002853
4-Methyl-1-(5-methyl-1,3-thiazol-4-yl)pent-1-en-3-one
CID 54452389
4-methyl-5-[(Z)-prop-1-enyl]-1,3-thiazole
CID 58665255
4-(4-Methyl-1,3-thiazol-5-yl)but-3-en-2-one
CID 65719771
CID 69099192
CID 69099192
ethyl (2E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoate
CID 70395124

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-1,3-thiazol-5-yl)prop-2-enal?
The IUPAC name of 3-(4-methyl-1,3-thiazol-5-yl)prop-2-enal (CID 79331088) is 3-(4-methyl-1,3-thiazol-5-yl)prop-2-enal.
What is the SMILES notation for 3-(4-methyl-1,3-thiazol-5-yl)prop-2-enal?
The canonical SMILES for 3-(4-methyl-1,3-thiazol-5-yl)prop-2-enal is Cc1ncsc1C=CC=O.
What is the InChIKey of 3-(4-methyl-1,3-thiazol-5-yl)prop-2-enal?
The InChIKey is AANADVYZDGLGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NOS/c1-6-7(3-2-4-9)10-5-8-6/h2-5H,1H3.
What are the key properties of 3-(4-methyl-1,3-thiazol-5-yl)prop-2-enal?
3-(4-methyl-1,3-thiazol-5-yl)prop-2-enal has a molecular weight of 153.21 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-1,3-thiazol-5-yl)prop-2-enal is sourced from PubChem (CID 79331088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).