N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]acetamide

C13H16N2O3S3 — CID 41125491

IUPACN-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]acetamide
SMILESCSCCn1/c(=N/C(C)=O)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C13H16N2O3S3/c1-9(16)14-13-15(6-7-19-2)11-5-4-10(21(3,17)18)8-12(11)20-13/h4-5,8H,6-7H2,1-3H3/b14-13-
InChIKeyCHKIXDDWUGWPHE-YPKPFQOOSA-N
MW344.48 g/mol
LogP1.92
Rot. Bonds4

About N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]acetamide

N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]acetamide (PubChem CID 41125491) has the molecular formula C13H16N2O3S3 and a molecular weight of 344.48 g/mol. Its IUPAC name is N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]acetamide.

Molecular Properties

Compound NameN-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]acetamide
PubChem CID41125491
Molecular FormulaC13H16N2O3S3
Molecular Weight344.48 g/mol
Exact Mass344.03
IUPAC NameN-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]acetamide
SMILESCSCCn1/c(=N/C(C)=O)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C13H16N2O3S3/c1-9(16)14-13-15(6-7-19-2)11-5-4-10(21(3,17)18)8-12(11)20-13/h4-5,8H,6-7H2,1-3H3/b14-13-
InChIKeyCHKIXDDWUGWPHE-YPKPFQOOSA-N
XLogP1.92
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-acetyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41125515
4-bromo-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41125503
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide
CID 41125539
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
CID 41125498
4-benzyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41125540
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide
CID 41125516
N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
CID 41125178
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 41125523
3-methoxy-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41125506
1-ethyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]pyrazole-3-carboxamide
CID 42111603
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 41125541
methyl 2-acetylimino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125288

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]acetamide?
The IUPAC name of N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]acetamide (CID 41125491) is N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]acetamide.
What is the SMILES notation for N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]acetamide?
The canonical SMILES for N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]acetamide is CSCCn1/c(=N/C(C)=O)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]acetamide?
The InChIKey is CHKIXDDWUGWPHE-YPKPFQOOSA-N. The full InChI is InChI=1S/C13H16N2O3S3/c1-9(16)14-13-15(6-7-19-2)11-5-4-10(21(3,17)18)8-12(11)20-13/h4-5,8H,6-7H2,1-3H3/b14-13-.
What are the key properties of N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]acetamide?
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]acetamide has a molecular weight of 344.48 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]acetamide is sourced from PubChem (CID 41125491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).