N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfonylbenzamide

C20H22N2O3S3 — CID 41125068

IUPACN-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfonylbenzamide
SMILESCCc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(C)(=O)=O)cc1)n2CCSC
InChIInChI=1S/C20H22N2O3S3/c1-4-14-5-10-17-18(13-14)27-20(22(17)11-12-26-2)21-19(23)15-6-8-16(9-7-15)28(3,24)25/h5-10,13H,4,11-12H2,1-3H3/b21-20-
InChIKeyRGBFPJKMQFRQAH-MRCUWXFGSA-N
MW434.61 g/mol
LogP3.77
Rot. Bonds6

About N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfonylbenzamide

N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfonylbenzamide (PubChem CID 41125068) has the molecular formula C20H22N2O3S3 and a molecular weight of 434.61 g/mol. Its IUPAC name is N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfonylbenzamide
PubChem CID41125068
Molecular FormulaC20H22N2O3S3
Molecular Weight434.61 g/mol
Exact Mass434.08
IUPAC NameN-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfonylbenzamide
SMILESCCc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(C)(=O)=O)cc1)n2CCSC
InChIInChI=1S/C20H22N2O3S3/c1-4-14-5-10-17-18(13-14)27-20(22(17)11-12-26-2)21-19(23)15-6-8-16(9-7-15)28(3,24)25/h5-10,13H,4,11-12H2,1-3H3/b21-20-
InChIKeyRGBFPJKMQFRQAH-MRCUWXFGSA-N
XLogP3.77
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 53.77
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-benzyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41125540
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]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 41125541
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]acetamide
CID 41125491
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
methyl 2-benzoylimino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 40699993
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide
CID 41125516
ethyl 2-(4-methylbenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125397
4-(dibutylsulfamoyl)-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984161

Frequently Asked Questions

What is the IUPAC name of N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfonylbenzamide?
The IUPAC name of N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfonylbenzamide (CID 41125068) is N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfonylbenzamide.
What is the SMILES notation for N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfonylbenzamide?
The canonical SMILES for N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfonylbenzamide is CCc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(C)(=O)=O)cc1)n2CCSC.
What is the InChIKey of N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfonylbenzamide?
The InChIKey is RGBFPJKMQFRQAH-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H22N2O3S3/c1-4-14-5-10-17-18(13-14)27-20(22(17)11-12-26-2)21-19(23)15-6-8-16(9-7-15)28(3,24)25/h5-10,13H,4,11-12H2,1-3H3/b21-20-.
What are the key properties of N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfonylbenzamide?
N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfonylbenzamide has a molecular weight of 434.61 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfonylbenzamide is sourced from PubChem (CID 41125068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).