4-(3H-1,3-benzothiazol-2-ylidene)but-2-enamide

C11H10N2OS — CID 131332988

IUPAC4-(3H-1,3-benzothiazol-2-ylidene)but-2-enamide
SMILESNC(=O)C=CC=C1Nc2ccccc2S1
InChIInChI=1S/C11H10N2OS/c12-10(14)6-3-7-11-13-8-4-1-2-5-9(8)15-11/h1-7,13H,(H2,12,14)
InChIKeyAKNSZUQSAWHBDV-UHFFFAOYSA-N
MW218.28 g/mol
LogP2.09
Rot. Bonds2

About 4-(3H-1,3-benzothiazol-2-ylidene)but-2-enamide

4-(3H-1,3-benzothiazol-2-ylidene)but-2-enamide (PubChem CID 131332988) has the molecular formula C11H10N2OS and a molecular weight of 218.28 g/mol. Its IUPAC name is 4-(3H-1,3-benzothiazol-2-ylidene)but-2-enamide.

Molecular Properties

Compound Name4-(3H-1,3-benzothiazol-2-ylidene)but-2-enamide
PubChem CID131332988
Molecular FormulaC11H10N2OS
Molecular Weight218.28 g/mol
Exact Mass218.05
IUPAC Name4-(3H-1,3-benzothiazol-2-ylidene)but-2-enamide
SMILESNC(=O)C=CC=C1Nc2ccccc2S1
InChIInChI=1S/C11H10N2OS/c12-10(14)6-3-7-11-13-8-4-1-2-5-9(8)15-11/h1-7,13H,(H2,12,14)
InChIKeyAKNSZUQSAWHBDV-UHFFFAOYSA-N
XLogP2.09
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium iodide
CID 87384760
(Z)-4-fluoren-9-ylidenebut-2-enamide
CID 125485255
copper;10H-phenothiazine;hydrochloride
CID 70634229
10H-phenothiazine-3-carboxamide
CID 153418714
diphenylmethanone;10H-phenothiazine
CID 175143888
boric acid;10H-phenothiazine
CID 159987394
ethane;10H-phenothiazine
CID 90730014
10H-phenothiazin-3-yl carbamate
CID 121452035
2-[5-(3H-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]-3-ethyl-5H-pyrano[2,3-d][1,3]thiazol-3-ium
CID 87982717
3-[2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-4-yl]propane-1-sulfonic acid hydroxide
CID 88668608
(2E)-2-(3H-1,3-benzothiazol-2-ylidene)-2-pyrimidin-2-ylacetamide
CID 59268184
2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5-chloro-3-methyl-1,3-benzothiazol-3-ium
CID 173346148

Frequently Asked Questions

What is the IUPAC name of 4-(3H-1,3-benzothiazol-2-ylidene)but-2-enamide?
The IUPAC name of 4-(3H-1,3-benzothiazol-2-ylidene)but-2-enamide (CID 131332988) is 4-(3H-1,3-benzothiazol-2-ylidene)but-2-enamide.
What is the SMILES notation for 4-(3H-1,3-benzothiazol-2-ylidene)but-2-enamide?
The canonical SMILES for 4-(3H-1,3-benzothiazol-2-ylidene)but-2-enamide is NC(=O)C=CC=C1Nc2ccccc2S1.
What is the InChIKey of 4-(3H-1,3-benzothiazol-2-ylidene)but-2-enamide?
The InChIKey is AKNSZUQSAWHBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2OS/c12-10(14)6-3-7-11-13-8-4-1-2-5-9(8)15-11/h1-7,13H,(H2,12,14).
What are the key properties of 4-(3H-1,3-benzothiazol-2-ylidene)but-2-enamide?
4-(3H-1,3-benzothiazol-2-ylidene)but-2-enamide has a molecular weight of 218.28 g/mol, XLogP of 2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3H-1,3-benzothiazol-2-ylidene)but-2-enamide is sourced from PubChem (CID 131332988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).