4-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylbut-2-enal

C14H15NOS — CID 793059

IUPAC4-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylbut-2-enal
SMILESCCN1C(=CC=C(C)C=O)Sc2ccccc21
InChIInChI=1S/C14H15NOS/c1-3-15-12-6-4-5-7-13(12)17-14(15)9-8-11(2)10-16/h4-10H,3H2,1-2H3
InChIKeyBPQZBICCGZSSDU-UHFFFAOYSA-N
MW245.35 g/mol
LogP3.61
Rot. Bonds3

About 4-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylbut-2-enal

4-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylbut-2-enal (PubChem CID 793059) has the molecular formula C14H15NOS and a molecular weight of 245.35 g/mol. Its IUPAC name is 4-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylbut-2-enal.

Molecular Properties

Compound Name4-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylbut-2-enal
PubChem CID793059
Molecular FormulaC14H15NOS
Molecular Weight245.35 g/mol
Exact Mass245.09
IUPAC Name4-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylbut-2-enal
SMILESCCN1C(=CC=C(C)C=O)Sc2ccccc21
InChIInChI=1S/C14H15NOS/c1-3-15-12-6-4-5-7-13(12)17-14(15)9-8-11(2)10-16/h4-10H,3H2,1-2H3
InChIKeyBPQZBICCGZSSDU-UHFFFAOYSA-N
XLogP3.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 53.61
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'}

Analyze 4-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylbut-2-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-cyano-4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enoate
CID 76662087
(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone
CID 2061022
(2E)-2-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-benzothiophen-3-one
CID 58081932
(5E)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6989535
(10-ethylphenothiazin-3-yl) formate
CID 174918286
2-[(2E,6E)-2,6-bis[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexylidene]propanedinitrile
CID 44669355
(2Z)-1-(1-adamantyl)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethanone
CID 69167039
(5E)-3-ethyl-5-[(1Z)-1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 58081977
2-[2,5-bis[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]indene-1,3-dione
CID 53423098
3-ethyl-2-[7-(3-ethyl-2H-1,3-benzothiazol-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazole
CID 57355481
(2Z,5E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentan-1-one
CID 44669516
3-ethyl-2-[(1-methyl-2,6-diphenylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 75984175

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylbut-2-enal?
The IUPAC name of 4-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylbut-2-enal (CID 793059) is 4-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylbut-2-enal.
What is the SMILES notation for 4-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylbut-2-enal?
The canonical SMILES for 4-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylbut-2-enal is CCN1C(=CC=C(C)C=O)Sc2ccccc21.
What is the InChIKey of 4-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylbut-2-enal?
The InChIKey is BPQZBICCGZSSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NOS/c1-3-15-12-6-4-5-7-13(12)17-14(15)9-8-11(2)10-16/h4-10H,3H2,1-2H3.
What are the key properties of 4-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylbut-2-enal?
4-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylbut-2-enal has a molecular weight of 245.35 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylbut-2-enal is sourced from PubChem (CID 793059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).