(E)-N-(4-methyl-1,3-benzothiazol-2-yl)but-2-enamide

C12H12N2OS — CID 110459733

IUPAC(E)-N-(4-methyl-1,3-benzothiazol-2-yl)but-2-enamide
SMILESC/C=C/C(=O)Nc1nc2c(C)cccc2s1
InChIInChI=1S/C12H12N2OS/c1-3-5-10(15)13-12-14-11-8(2)6-4-7-9(11)16-12/h3-7H,1-2H3,(H,13,14,15)/b5-3+
InChIKeyBEMTZEXKKBZVBG-HWKANZROSA-N
MW232.31 g/mol
LogP3.12
Rot. Bonds2

About (E)-N-(4-methyl-1,3-benzothiazol-2-yl)but-2-enamide

(E)-N-(4-methyl-1,3-benzothiazol-2-yl)but-2-enamide (PubChem CID 110459733) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is (E)-N-(4-methyl-1,3-benzothiazol-2-yl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-methyl-1,3-benzothiazol-2-yl)but-2-enamide
PubChem CID110459733
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name(E)-N-(4-methyl-1,3-benzothiazol-2-yl)but-2-enamide
SMILESC/C=C/C(=O)Nc1nc2c(C)cccc2s1
InChIInChI=1S/C12H12N2OS/c1-3-5-10(15)13-12-14-11-8(2)6-4-7-9(11)16-12/h3-7H,1-2H3,(H,13,14,15)/b5-3+
InChIKeyBEMTZEXKKBZVBG-HWKANZROSA-N
XLogP3.12
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 ≤ 53.12
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

(E)-N-(4-methyl-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 2676132
(E)-3-(2-methoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 716891
(E)-3-(4-ethoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 19212170
2,2,2-trifluoro-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 34555190
3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide
CID 12646557
2-hydroxy-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 18126545
N-(4-methyl-1,3-benzothiazol-2-yl)octanamide
CID 42733003
(2S)-2-amino-3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 119266077
4-acetamido-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 974126
2-methyl-1-(4-methyl-1,3-benzothiazol-2-yl)guanidine
CID 45077657
2,4,5-trimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)furan-3-carboxamide
CID 35871795
2-(4-fluorophenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 2640845

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-methyl-1,3-benzothiazol-2-yl)but-2-enamide?
The IUPAC name of (E)-N-(4-methyl-1,3-benzothiazol-2-yl)but-2-enamide (CID 110459733) is (E)-N-(4-methyl-1,3-benzothiazol-2-yl)but-2-enamide.
What is the SMILES notation for (E)-N-(4-methyl-1,3-benzothiazol-2-yl)but-2-enamide?
The canonical SMILES for (E)-N-(4-methyl-1,3-benzothiazol-2-yl)but-2-enamide is C/C=C/C(=O)Nc1nc2c(C)cccc2s1.
What is the InChIKey of (E)-N-(4-methyl-1,3-benzothiazol-2-yl)but-2-enamide?
The InChIKey is BEMTZEXKKBZVBG-HWKANZROSA-N. The full InChI is InChI=1S/C12H12N2OS/c1-3-5-10(15)13-12-14-11-8(2)6-4-7-9(11)16-12/h3-7H,1-2H3,(H,13,14,15)/b5-3+.
What are the key properties of (E)-N-(4-methyl-1,3-benzothiazol-2-yl)but-2-enamide?
(E)-N-(4-methyl-1,3-benzothiazol-2-yl)but-2-enamide has a molecular weight of 232.31 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-methyl-1,3-benzothiazol-2-yl)but-2-enamide is sourced from PubChem (CID 110459733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).