N-[6-[(1-amino-2-chloroethylidene)amino]-1,3-benzothiazol-2-yl]acetamide

C11H11ClN4OS — CID 169367007

IUPACN-[6-[(1-amino-2-chloroethylidene)amino]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(/N=C(/N)CCl)cc2s1
InChIInChI=1S/C11H11ClN4OS/c1-6(17)14-11-16-8-3-2-7(4-9(8)18-11)15-10(13)5-12/h2-4H,5H2,1H3,(H2,13,15)(H,14,16,17)
InChIKeyMAZBMVPVADMHBK-UHFFFAOYSA-N
MW282.76 g/mol
LogP2.48
Rot. Bonds3

About N-[6-[(1-amino-2-chloroethylidene)amino]-1,3-benzothiazol-2-yl]acetamide

N-[6-[(1-amino-2-chloroethylidene)amino]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 169367007) has the molecular formula C11H11ClN4OS and a molecular weight of 282.76 g/mol. Its IUPAC name is N-[6-[(1-amino-2-chloroethylidene)amino]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[(1-amino-2-chloroethylidene)amino]-1,3-benzothiazol-2-yl]acetamide
PubChem CID169367007
Molecular FormulaC11H11ClN4OS
Molecular Weight282.76 g/mol
Exact Mass282.03
IUPAC NameN-[6-[(1-amino-2-chloroethylidene)amino]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(/N=C(/N)CCl)cc2s1
InChIInChI=1S/C11H11ClN4OS/c1-6(17)14-11-16-8-3-2-7(4-9(8)18-11)15-10(13)5-12/h2-4H,5H2,1H3,(H2,13,15)(H,14,16,17)
InChIKeyMAZBMVPVADMHBK-UHFFFAOYSA-N
XLogP2.48
TPSA80.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.76
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N'-(2-propyl-1,3-benzothiazol-6-yl)ethanimidamide
CID 169369012
N-(6-azido-1,3-benzothiazol-2-yl)acetamide
CID 151985383
2-acetamido-1,3-benzothiazole-6-carboxamide
CID 816956
2-chloro-N'-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)ethanimidamide
CID 169368120
N-(6-propyl-1,3-benzothiazol-2-yl)acetamide;tungsten
CID 59896475
N-(6-bromo-1,3-benzothiazol-2-yl)-2-chloroacetamide
CID 2384252
N-[2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]acetamide
CID 50882316
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylpropanamide
CID 46290994
N-[6-(3-chloro-4-fluorophenyl)-1,3-benzothiazol-2-yl]acetamide
CID 132578588
2-(2-acetamido-1,3-benzothiazol-6-yl)-N-(3,4-dimethylphenyl)acetamide
CID 46289672
N-[6-[(2,5-dimethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]acetamide
CID 46325788
N-[6-(6-chloropyrazin-2-yl)-1,3-benzothiazol-2-yl]acetamide
CID 51354316

Frequently Asked Questions

What is the IUPAC name of N-[6-[(1-amino-2-chloroethylidene)amino]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[6-[(1-amino-2-chloroethylidene)amino]-1,3-benzothiazol-2-yl]acetamide (CID 169367007) is N-[6-[(1-amino-2-chloroethylidene)amino]-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[6-[(1-amino-2-chloroethylidene)amino]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[6-[(1-amino-2-chloroethylidene)amino]-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2ccc(/N=C(/N)CCl)cc2s1.
What is the InChIKey of N-[6-[(1-amino-2-chloroethylidene)amino]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is MAZBMVPVADMHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4OS/c1-6(17)14-11-16-8-3-2-7(4-9(8)18-11)15-10(13)5-12/h2-4H,5H2,1H3,(H2,13,15)(H,14,16,17).
What are the key properties of N-[6-[(1-amino-2-chloroethylidene)amino]-1,3-benzothiazol-2-yl]acetamide?
N-[6-[(1-amino-2-chloroethylidene)amino]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 282.76 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(1-amino-2-chloroethylidene)amino]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 169367007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).