N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide

C22H24N2O3S3 — CID 41125541

IUPACN-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
SMILESCSCCn1/c(=N/C(=O)c2ccc3c(c2)CCCC3)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C22H24N2O3S3/c1-28-12-11-24-19-10-9-18(30(2,26)27)14-20(19)29-22(24)23-21(25)17-8-7-15-5-3-4-6-16(15)13-17/h7-10,13-14H,3-6,11-12H2,1-2H3/b23-22-
InChIKeyLWNXXHFLUVIBCH-FCQUAONHSA-N
MW460.65 g/mol
LogP4.09
Rot. Bonds5

About N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide

N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide (PubChem CID 41125541) has the molecular formula C22H24N2O3S3 and a molecular weight of 460.65 g/mol. Its IUPAC name is N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
PubChem CID41125541
Molecular FormulaC22H24N2O3S3
Molecular Weight460.65 g/mol
Exact Mass460.09
IUPAC NameN-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
SMILESCSCCn1/c(=N/C(=O)c2ccc3c(c2)CCCC3)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C22H24N2O3S3/c1-28-12-11-24-19-10-9-18(30(2,26)27)14-20(19)29-22(24)23-21(25)17-8-7-15-5-3-4-6-16(15)13-17/h7-10,13-14H,3-6,11-12H2,1-2H3/b23-22-
InChIKeyLWNXXHFLUVIBCH-FCQUAONHSA-N
XLogP4.09
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.65
LogP ≤ 54.09
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
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]-4-nitrobenzamide
CID 41125498
N-[5,6-dimethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 41125763
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
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
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 N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The IUPAC name of N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide (CID 41125541) is N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide.
What is the SMILES notation for N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The canonical SMILES for N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide is CSCCn1/c(=N/C(=O)c2ccc3c(c2)CCCC3)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The InChIKey is LWNXXHFLUVIBCH-FCQUAONHSA-N. The full InChI is InChI=1S/C22H24N2O3S3/c1-28-12-11-24-19-10-9-18(30(2,26)27)14-20(19)29-22(24)23-21(25)17-8-7-15-5-3-4-6-16(15)13-17/h7-10,13-14H,3-6,11-12H2,1-2H3/b23-22-.
What are the key properties of N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide has a molecular weight of 460.65 g/mol, XLogP of 4.09, 5 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]-5,6,7,8-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 41125541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).