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

C25H24N2O3S3 — CID 41125539

IUPACN-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide
SMILESCSCCn1/c(=N/C(=O)C(c2ccccc2)c2ccccc2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C25H24N2O3S3/c1-31-16-15-27-21-14-13-20(33(2,29)30)17-22(21)32-25(27)26-24(28)23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-14,17,23H,15-16H2,1-2H3/b26-25-
InChIKeyBXZBVSSVDTYSEO-QPLCGJKRSA-N
MW496.68 g/mol
LogP4.73
Rot. Bonds7

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

N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide (PubChem CID 41125539) has the molecular formula C25H24N2O3S3 and a molecular weight of 496.68 g/mol. Its IUPAC name is N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide
PubChem CID41125539
Molecular FormulaC25H24N2O3S3
Molecular Weight496.68 g/mol
Exact Mass496.09
IUPAC NameN-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide
SMILESCSCCn1/c(=N/C(=O)C(c2ccccc2)c2ccccc2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C25H24N2O3S3/c1-31-16-15-27-21-14-13-20(33(2,29)30)17-22(21)32-25(27)26-24(28)23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-14,17,23H,15-16H2,1-2H3/b26-25-
InChIKeyBXZBVSSVDTYSEO-QPLCGJKRSA-N
XLogP4.73
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.68
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
3-(2-chlorophenyl)-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]prop-2-enamide
CID 74748209
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]-4-nitrobenzamide
CID 41125498
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]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 41125541
N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfonylbenzamide
CID 41125068

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide?
The IUPAC name of N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide (CID 41125539) is N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide.
What is the SMILES notation for N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide?
The canonical SMILES for N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide is CSCCn1/c(=N/C(=O)C(c2ccccc2)c2ccccc2)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide?
The InChIKey is BXZBVSSVDTYSEO-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H24N2O3S3/c1-31-16-15-27-21-14-13-20(33(2,29)30)17-22(21)32-25(27)26-24(28)23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-14,17,23H,15-16H2,1-2H3/b26-25-.
What are the key properties of N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide?
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide has a molecular weight of 496.68 g/mol, XLogP of 4.73, 7 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]-2,2-diphenylacetamide is sourced from PubChem (CID 41125539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).