4-acetyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide

C20H20N2O4S3 — CID 41125515

IUPAC4-acetyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
SMILESCSCCn1/c(=N/C(=O)c2ccc(C(C)=O)cc2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C20H20N2O4S3/c1-13(23)14-4-6-15(7-5-14)19(24)21-20-22(10-11-27-2)17-9-8-16(29(3,25)26)12-18(17)28-20/h4-9,12H,10-11H2,1-3H3/b21-20-
InChIKeyFWMNKZWNVGHMEC-MRCUWXFGSA-N
MW448.59 g/mol
LogP3.41
Rot. Bonds6

About 4-acetyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide

4-acetyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 41125515) has the molecular formula C20H20N2O4S3 and a molecular weight of 448.59 g/mol. Its IUPAC name is 4-acetyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

Compound Name4-acetyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
PubChem CID41125515
Molecular FormulaC20H20N2O4S3
Molecular Weight448.59 g/mol
Exact Mass448.06
IUPAC Name4-acetyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
SMILESCSCCn1/c(=N/C(=O)c2ccc(C(C)=O)cc2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C20H20N2O4S3/c1-13(23)14-4-6-15(7-5-14)19(24)21-20-22(10-11-27-2)17-9-8-16(29(3,25)26)12-18(17)28-20/h4-9,12H,10-11H2,1-3H3/b21-20-
InChIKeyFWMNKZWNVGHMEC-MRCUWXFGSA-N
XLogP3.41
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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]-4-nitrobenzamide
CID 41125498
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]acetamide
CID 41125491
4-benzyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41125540
N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfonylbenzamide
CID 41125068
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 41125541
3-methoxy-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41125506
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 41125523
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide
CID 41125516
1-ethyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]pyrazole-3-carboxamide
CID 42111603
4-methylsulfonyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16799709
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide
CID 41125539

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide?
The IUPAC name of 4-acetyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide (CID 41125515) is 4-acetyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide.
What is the SMILES notation for 4-acetyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide?
The canonical SMILES for 4-acetyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide is CSCCn1/c(=N/C(=O)c2ccc(C(C)=O)cc2)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of 4-acetyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide?
The InChIKey is FWMNKZWNVGHMEC-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H20N2O4S3/c1-13(23)14-4-6-15(7-5-14)19(24)21-20-22(10-11-27-2)17-9-8-16(29(3,25)26)12-18(17)28-20/h4-9,12H,10-11H2,1-3H3/b21-20-.
What are the key properties of 4-acetyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide?
4-acetyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 448.59 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 41125515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).