N-[6-(dimethylaminomethylidene)-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide

C12H15N3O2S — CID 87343306

IUPACN-[6-(dimethylaminomethylidene)-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)C(=O)C(=CN(C)C)CC2
InChIInChI=1S/C12H15N3O2S/c1-7(16)13-12-14-9-5-4-8(6-15(2)3)10(17)11(9)18-12/h6H,4-5H2,1-3H3,(H,13,14,16)
InChIKeyBHPFBHBBRWHSAS-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.68
Rot. Bonds2

About N-[6-(dimethylaminomethylidene)-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide

N-[6-(dimethylaminomethylidene)-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide (PubChem CID 87343306) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is N-[6-(dimethylaminomethylidene)-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-(dimethylaminomethylidene)-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide
PubChem CID87343306
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC NameN-[6-(dimethylaminomethylidene)-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)C(=O)C(=CN(C)C)CC2
InChIInChI=1S/C12H15N3O2S/c1-7(16)13-12-14-9-5-4-8(6-15(2)3)10(17)11(9)18-12/h6H,4-5H2,1-3H3,(H,13,14,16)
InChIKeyBHPFBHBBRWHSAS-UHFFFAOYSA-N
XLogP1.68
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(6Z)-6-(hydroxymethylidene)-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide
CID 45140772
N-[6-[(6-amino-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide
CID 173485327
2-acetamido-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-6-carboxylic acid;ethene
CID 159958847
N-[(5S)-5-methyl-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
CID 40512923
N-[(6R)-7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
CID 99647141
tert-butyl N-[5-[[2-(dimethylcarbamoylamino)-7-oxo-4,5-dihydro-1,3-benzothiazol-6-ylidene]-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 149251327
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetamide
CID 930096
N-[(5R)-7-oxo-5-phenyl-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
CID 714175
N-[(7S)-7-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 166874093
N-(8-nitro-4,5-dihydrobenzo[g][1,3]benzothiazol-2-yl)acetamide
CID 11716208
N-[(6R)-6-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 132510072
N-(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)acetamide
CID 144882024

Frequently Asked Questions

What is the IUPAC name of N-[6-(dimethylaminomethylidene)-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[6-(dimethylaminomethylidene)-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide (CID 87343306) is N-[6-(dimethylaminomethylidene)-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[6-(dimethylaminomethylidene)-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[6-(dimethylaminomethylidene)-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2c(s1)C(=O)C(=CN(C)C)CC2.
What is the InChIKey of N-[6-(dimethylaminomethylidene)-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is BHPFBHBBRWHSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-7(16)13-12-14-9-5-4-8(6-15(2)3)10(17)11(9)18-12/h6H,4-5H2,1-3H3,(H,13,14,16).
What are the key properties of N-[6-(dimethylaminomethylidene)-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide?
N-[6-(dimethylaminomethylidene)-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 265.34 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(dimethylaminomethylidene)-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 87343306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).