2-acetylsulfonyl-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)acetamide

C14H16N2O5S2 — CID 3442346

IUPAC2-acetylsulfonyl-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESCCOc1ccc2c(c1)s/c(=N\C(=O)CS(=O)(=O)C(C)=O)n2C
InChIInChI=1S/C14H16N2O5S2/c1-4-21-10-5-6-11-12(7-10)22-14(16(11)3)15-13(18)8-23(19,20)9(2)17/h5-7H,4,8H2,1-3H3/b15-14-
InChIKeyNSZQOJKLJAEJRT-PFONDFGASA-N
MW356.43 g/mol
LogP1.03
Rot. Bonds4

About 2-acetylsulfonyl-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)acetamide

2-acetylsulfonyl-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 3442346) has the molecular formula C14H16N2O5S2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-acetylsulfonyl-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-acetylsulfonyl-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID3442346
Molecular FormulaC14H16N2O5S2
Molecular Weight356.43 g/mol
Exact Mass356.05
IUPAC Name2-acetylsulfonyl-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESCCOc1ccc2c(c1)s/c(=N\C(=O)CS(=O)(=O)C(C)=O)n2C
InChIInChI=1S/C14H16N2O5S2/c1-4-21-10-5-6-11-12(7-10)22-14(16(11)3)15-13(18)8-23(19,20)9(2)17/h5-7H,4,8H2,1-3H3/b15-14-
InChIKeyNSZQOJKLJAEJRT-PFONDFGASA-N
XLogP1.03
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-[2-[(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]piperazine-1-carboxylate
CID 3434525
3-(4-chlorophenyl)sulfonyl-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 40951686
(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)hydrazine
CID 54058185
(E)-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
CID 2329553
N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide
CID 4615957
N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanylbenzamide
CID 40694887
ethyl 2-(2-acetylsulfonylacetyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 3495296
methyl 2-[[2-[2-[(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4124856
4-[(4-chlorophenyl)sulfonylamino]-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121044724
ethyl 2-(2-acetylsulfonylacetyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3250975
N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-ethoxybenzamide
CID 3279559
N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121043155

Frequently Asked Questions

What is the IUPAC name of 2-acetylsulfonyl-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)acetamide?
The IUPAC name of 2-acetylsulfonyl-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)acetamide (CID 3442346) is 2-acetylsulfonyl-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)acetamide.
What is the SMILES notation for 2-acetylsulfonyl-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)acetamide?
The canonical SMILES for 2-acetylsulfonyl-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)acetamide is CCOc1ccc2c(c1)s/c(=N\C(=O)CS(=O)(=O)C(C)=O)n2C.
What is the InChIKey of 2-acetylsulfonyl-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is NSZQOJKLJAEJRT-PFONDFGASA-N. The full InChI is InChI=1S/C14H16N2O5S2/c1-4-21-10-5-6-11-12(7-10)22-14(16(11)3)15-13(18)8-23(19,20)9(2)17/h5-7H,4,8H2,1-3H3/b15-14-.
What are the key properties of 2-acetylsulfonyl-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)acetamide?
2-acetylsulfonyl-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 356.43 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetylsulfonyl-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 3442346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).