(E)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)prop-2-enoic acid

C13H13NO2S — CID 84632832

IUPAC(E)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)prop-2-enoic acid
SMILESCC(C)c1ccc2nc(/C=C/C(=O)O)sc2c1
InChIInChI=1S/C13H13NO2S/c1-8(2)9-3-4-10-11(7-9)17-12(14-10)5-6-13(15)16/h3-8H,1-2H3,(H,15,16)/b6-5+
InChIKeyHEUBHLPQFIQZIA-AATRIKPKSA-N
MW247.32 g/mol
LogP3.52
Rot. Bonds3

About (E)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)prop-2-enoic acid

(E)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)prop-2-enoic acid (PubChem CID 84632832) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is (E)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)prop-2-enoic acid
PubChem CID84632832
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name(E)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)prop-2-enoic acid
SMILESCC(C)c1ccc2nc(/C=C/C(=O)O)sc2c1
InChIInChI=1S/C13H13NO2S/c1-8(2)9-3-4-10-11(7-9)17-12(14-10)5-6-13(15)16/h3-8H,1-2H3,(H,15,16)/b6-5+
InChIKeyHEUBHLPQFIQZIA-AATRIKPKSA-N
XLogP3.52
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoic acid
CID 131887333
1-(6-propan-2-yl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
CID 52903693
3,3-diphenyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 43989546
3-(1,3-benzothiazol-2-yl)-N-(2-phenylpropyl)prop-2-enamide
CID 76858744
2,4-bis(2-bromo-1,3-benzothiazol-6-yl)pentan-3-one
CID 151446517
(4S)-2-(6-propan-2-yl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 118286689
2-(5-methylthiophen-2-yl)-6-propan-2-ylquinoline-4-carboxylic acid
CID 4001748
4-tert-butyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 41235419
ethyl (E)-3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoate
CID 83766867
(Z)-3-(1,3-benzothiazol-2-yl)-N-[(2R)-2-(diethylamino)-2-phenylethyl]prop-2-enamide
CID 97359697
(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 142455045
3-phenoxy-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 41235422

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)prop-2-enoic acid (CID 84632832) is (E)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)prop-2-enoic acid is CC(C)c1ccc2nc(/C=C/C(=O)O)sc2c1.
What is the InChIKey of (E)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)prop-2-enoic acid?
The InChIKey is HEUBHLPQFIQZIA-AATRIKPKSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-8(2)9-3-4-10-11(7-9)17-12(14-10)5-6-13(15)16/h3-8H,1-2H3,(H,15,16)/b6-5+.
What are the key properties of (E)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)prop-2-enoic acid?
(E)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)prop-2-enoic acid has a molecular weight of 247.32 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)prop-2-enoic acid is sourced from PubChem (CID 84632832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).