[3-ethyl-2-(2-oxopropylidene)-1,3-benzothiazol-5-yl] 2,2-dimethylpropanoate

C17H21NO3S — CID 75060564

IUPAC[3-ethyl-2-(2-oxopropylidene)-1,3-benzothiazol-5-yl] 2,2-dimethylpropanoate
SMILESCCN1C(=CC(C)=O)Sc2ccc(OC(=O)C(C)(C)C)cc21
InChIInChI=1S/C17H21NO3S/c1-6-18-13-10-12(21-16(20)17(3,4)5)7-8-14(13)22-15(18)9-11(2)19/h7-10H,6H2,1-5H3
InChIKeyNTBMZYXPWHGTFZ-UHFFFAOYSA-N
MW319.43 g/mol
LogP4.00
Rot. Bonds3

About [3-ethyl-2-(2-oxopropylidene)-1,3-benzothiazol-5-yl] 2,2-dimethylpropanoate

[3-ethyl-2-(2-oxopropylidene)-1,3-benzothiazol-5-yl] 2,2-dimethylpropanoate (PubChem CID 75060564) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is [3-ethyl-2-(2-oxopropylidene)-1,3-benzothiazol-5-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-ethyl-2-(2-oxopropylidene)-1,3-benzothiazol-5-yl] 2,2-dimethylpropanoate
PubChem CID75060564
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name[3-ethyl-2-(2-oxopropylidene)-1,3-benzothiazol-5-yl] 2,2-dimethylpropanoate
SMILESCCN1C(=CC(C)=O)Sc2ccc(OC(=O)C(C)(C)C)cc21
InChIInChI=1S/C17H21NO3S/c1-6-18-13-10-12(21-16(20)17(3,4)5)7-8-14(13)22-15(18)9-11(2)19/h7-10H,6H2,1-5H3
InChIKeyNTBMZYXPWHGTFZ-UHFFFAOYSA-N
XLogP4.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2Z)-3-ethyl-2-(2-oxopropylidene)-1,3-benzothiazol-5-yl] acetate
CID 44633738
1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-one
CID 2894069
(2Z)-3-ethyl-N-methyl-2-(2-oxopropylidene)-1,3-benzothiazole-5-sulfonamide
CID 70256654
(1Z)-1-[3-[2-(dimethylamino)ethyl]-5-hydroxy-1,3-benzothiazol-2-ylidene]propan-2-one
CID 70259902
(1Z)-1-(3-ethyl-7-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one
CID 122643073
(2E)-2-[(1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 6040449
(1Z)-1-[5-hydroxy-3-(2-piperazin-1-ylethyl)-1,3-benzothiazol-2-ylidene]propan-2-one
CID 70261230
(1Z)-1-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]propan-2-one
CID 176995744
(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone
CID 2061022
(1Z)-1-(3-benzyl-1,3-benzothiazol-2-ylidene)propan-2-one
CID 10039378
(5Z)-3-butyl-5-[(1E)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 44726015
(1Z)-1-[5-(hydroxymethyl)-3-methyl-1,3-benzothiazol-2-ylidene]propan-2-one
CID 70260605

Frequently Asked Questions

What is the IUPAC name of [3-ethyl-2-(2-oxopropylidene)-1,3-benzothiazol-5-yl] 2,2-dimethylpropanoate?
The IUPAC name of [3-ethyl-2-(2-oxopropylidene)-1,3-benzothiazol-5-yl] 2,2-dimethylpropanoate (CID 75060564) is [3-ethyl-2-(2-oxopropylidene)-1,3-benzothiazol-5-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-ethyl-2-(2-oxopropylidene)-1,3-benzothiazol-5-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-ethyl-2-(2-oxopropylidene)-1,3-benzothiazol-5-yl] 2,2-dimethylpropanoate is CCN1C(=CC(C)=O)Sc2ccc(OC(=O)C(C)(C)C)cc21.
What is the InChIKey of [3-ethyl-2-(2-oxopropylidene)-1,3-benzothiazol-5-yl] 2,2-dimethylpropanoate?
The InChIKey is NTBMZYXPWHGTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-6-18-13-10-12(21-16(20)17(3,4)5)7-8-14(13)22-15(18)9-11(2)19/h7-10H,6H2,1-5H3.
What are the key properties of [3-ethyl-2-(2-oxopropylidene)-1,3-benzothiazol-5-yl] 2,2-dimethylpropanoate?
[3-ethyl-2-(2-oxopropylidene)-1,3-benzothiazol-5-yl] 2,2-dimethylpropanoate has a molecular weight of 319.43 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-2-(2-oxopropylidene)-1,3-benzothiazol-5-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 75060564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).