(E)-N-(1,2-benzothiazol-5-yl)-2-methylbut-2-enamide

C12H12N2OS — CID 129401437

IUPAC(E)-N-(1,2-benzothiazol-5-yl)-2-methylbut-2-enamide
SMILESC/C=C(\C)C(=O)Nc1ccc2sncc2c1
InChIInChI=1S/C12H12N2OS/c1-3-8(2)12(15)14-10-4-5-11-9(6-10)7-13-16-11/h3-7H,1-2H3,(H,14,15)/b8-3+
InChIKeyYHBWDWRVSYRHEM-FPYGCLRLSA-N
MW232.31 g/mol
LogP3.20
Rot. Bonds2

About (E)-N-(1,2-benzothiazol-5-yl)-2-methylbut-2-enamide

(E)-N-(1,2-benzothiazol-5-yl)-2-methylbut-2-enamide (PubChem CID 129401437) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is (E)-N-(1,2-benzothiazol-5-yl)-2-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,2-benzothiazol-5-yl)-2-methylbut-2-enamide
PubChem CID129401437
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name(E)-N-(1,2-benzothiazol-5-yl)-2-methylbut-2-enamide
SMILESC/C=C(\C)C(=O)Nc1ccc2sncc2c1
InChIInChI=1S/C12H12N2OS/c1-3-8(2)12(15)14-10-4-5-11-9(6-10)7-13-16-11/h3-7H,1-2H3,(H,14,15)/b8-3+
InChIKeyYHBWDWRVSYRHEM-FPYGCLRLSA-N
XLogP3.20
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 53.20
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

N-(1,2-benzothiazol-5-yl)-2-pyridin-4-ylacetamide
CID 99830867
N-(1,2-benzothiazol-5-yl)-4-methoxybenzamide
CID 99823346
N-(1,2-benzothiazol-5-yl)-2-methoxy-2-methylpropanamide
CID 99833360
N-(1,2-benzothiazol-5-yl)cyclohexanecarboxamide
CID 99825276
N-(1,2-benzothiazol-5-yl)-4-ethylthiadiazole-5-carboxamide
CID 99825241
N-propan-2-yl-1,2-benzothiazol-5-amine
CID 131106528
2-amino-N-(1,2-benzothiazol-5-yl)-5-nitrobenzamide
CID 99830885
N-(1,2-benzothiazol-5-yl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 100794232
(3S)-N-(1,2-benzothiazol-5-yl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 125048783
(E)-2-methyl-N-(3-methyl-4-propylphenyl)but-2-enamide
CID 142913315
1-(1,2-benzothiazol-5-yl)-3-cyclopentylthiourea
CID 100558761
N-(1,2-benzothiazol-5-yl)-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide
CID 100769084

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,2-benzothiazol-5-yl)-2-methylbut-2-enamide?
The IUPAC name of (E)-N-(1,2-benzothiazol-5-yl)-2-methylbut-2-enamide (CID 129401437) is (E)-N-(1,2-benzothiazol-5-yl)-2-methylbut-2-enamide.
What is the SMILES notation for (E)-N-(1,2-benzothiazol-5-yl)-2-methylbut-2-enamide?
The canonical SMILES for (E)-N-(1,2-benzothiazol-5-yl)-2-methylbut-2-enamide is C/C=C(\C)C(=O)Nc1ccc2sncc2c1.
What is the InChIKey of (E)-N-(1,2-benzothiazol-5-yl)-2-methylbut-2-enamide?
The InChIKey is YHBWDWRVSYRHEM-FPYGCLRLSA-N. The full InChI is InChI=1S/C12H12N2OS/c1-3-8(2)12(15)14-10-4-5-11-9(6-10)7-13-16-11/h3-7H,1-2H3,(H,14,15)/b8-3+.
What are the key properties of (E)-N-(1,2-benzothiazol-5-yl)-2-methylbut-2-enamide?
(E)-N-(1,2-benzothiazol-5-yl)-2-methylbut-2-enamide has a molecular weight of 232.31 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,2-benzothiazol-5-yl)-2-methylbut-2-enamide is sourced from PubChem (CID 129401437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).