(Z)-3-amino-2-(1,3-benzothiazol-2-yl)but-2-enamide

C11H11N3OS — CID 59268188

IUPAC(Z)-3-amino-2-(1,3-benzothiazol-2-yl)but-2-enamide
SMILESC/C(N)=C(\C(N)=O)c1nc2ccccc2s1
InChIInChI=1S/C11H11N3OS/c1-6(12)9(10(13)15)11-14-7-4-2-3-5-8(7)16-11/h2-5H,12H2,1H3,(H2,13,15)/b9-6-
InChIKeyYJGPSAHJWYXTSY-TWGQIWQCSA-N
MW233.30 g/mol
LogP1.47
Rot. Bonds2

About (Z)-3-amino-2-(1,3-benzothiazol-2-yl)but-2-enamide

(Z)-3-amino-2-(1,3-benzothiazol-2-yl)but-2-enamide (PubChem CID 59268188) has the molecular formula C11H11N3OS and a molecular weight of 233.30 g/mol. Its IUPAC name is (Z)-3-amino-2-(1,3-benzothiazol-2-yl)but-2-enamide.

Molecular Properties

Compound Name(Z)-3-amino-2-(1,3-benzothiazol-2-yl)but-2-enamide
PubChem CID59268188
Molecular FormulaC11H11N3OS
Molecular Weight233.30 g/mol
Exact Mass233.06
IUPAC Name(Z)-3-amino-2-(1,3-benzothiazol-2-yl)but-2-enamide
SMILESC/C(N)=C(\C(N)=O)c1nc2ccccc2s1
InChIInChI=1S/C11H11N3OS/c1-6(12)9(10(13)15)11-14-7-4-2-3-5-8(7)16-11/h2-5H,12H2,1H3,(H2,13,15)/b9-6-
InChIKeyYJGPSAHJWYXTSY-TWGQIWQCSA-N
XLogP1.47
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzothiazol-2-yl)-1-hydroxyiminopropan-2-one
CID 135463874
N-(diaminomethylidene)-1,3-benzothiazole-2-carboxamide;hydrochloride
CID 22097901
2-(1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 3520954
2-methyl-1,3-benzothiazole;urea
CID 161197769
(E)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-1,3-diphenylprop-2-en-1-one
CID 135494332
(2S)-2-amino-1-(1,3-benzothiazol-2-yl)-3-methylbutan-1-one
CID 10331599
acetic acid;1,3-benzothiazol-2-amine
CID 172786962
sulfanyl 1,3-benzothiazole-2-carboxylate
CID 87987373
1-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-en-1-one
CID 51508743
1,3-benzothiazole-2-carbonyl(methanidyl)azanium
CID 59280493
N-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 45077506
2-[1,3-benzothiazole-2-carbonyl(methyl)amino]acetic acid
CID 110488490

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-2-(1,3-benzothiazol-2-yl)but-2-enamide?
The IUPAC name of (Z)-3-amino-2-(1,3-benzothiazol-2-yl)but-2-enamide (CID 59268188) is (Z)-3-amino-2-(1,3-benzothiazol-2-yl)but-2-enamide.
What is the SMILES notation for (Z)-3-amino-2-(1,3-benzothiazol-2-yl)but-2-enamide?
The canonical SMILES for (Z)-3-amino-2-(1,3-benzothiazol-2-yl)but-2-enamide is C/C(N)=C(\C(N)=O)c1nc2ccccc2s1.
What is the InChIKey of (Z)-3-amino-2-(1,3-benzothiazol-2-yl)but-2-enamide?
The InChIKey is YJGPSAHJWYXTSY-TWGQIWQCSA-N. The full InChI is InChI=1S/C11H11N3OS/c1-6(12)9(10(13)15)11-14-7-4-2-3-5-8(7)16-11/h2-5H,12H2,1H3,(H2,13,15)/b9-6-.
What are the key properties of (Z)-3-amino-2-(1,3-benzothiazol-2-yl)but-2-enamide?
(Z)-3-amino-2-(1,3-benzothiazol-2-yl)but-2-enamide has a molecular weight of 233.30 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-2-(1,3-benzothiazol-2-yl)but-2-enamide is sourced from PubChem (CID 59268188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).