2-(4-methoxyphenyl)sulfonyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]acetamide

C20H22N2O4S3 — CID 41124876

IUPAC2-(4-methoxyphenyl)sulfonyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]acetamide
SMILESCOc1ccc(S(=O)(=O)CC(=O)/N=c2\sc3cc(C)ccc3n2CCSC)cc1
InChIInChI=1S/C20H22N2O4S3/c1-14-4-9-17-18(12-14)28-20(22(17)10-11-27-3)21-19(23)13-29(24,25)16-7-5-15(26-2)6-8-16/h4-9,12H,10-11,13H2,1-3H3/b21-20-
InChIKeyJVYUPDOZKLOPNA-MRCUWXFGSA-N
MW450.61 g/mol
LogP3.28
Rot. Bonds7

About 2-(4-methoxyphenyl)sulfonyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]acetamide

2-(4-methoxyphenyl)sulfonyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]acetamide (PubChem CID 41124876) has the molecular formula C20H22N2O4S3 and a molecular weight of 450.61 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)sulfonyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]acetamide.

Molecular Properties

Compound Name2-(4-methoxyphenyl)sulfonyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]acetamide
PubChem CID41124876
Molecular FormulaC20H22N2O4S3
Molecular Weight450.61 g/mol
Exact Mass450.07
IUPAC Name2-(4-methoxyphenyl)sulfonyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]acetamide
SMILESCOc1ccc(S(=O)(=O)CC(=O)/N=c2\sc3cc(C)ccc3n2CCSC)cc1
InChIInChI=1S/C20H22N2O4S3/c1-14-4-9-17-18(12-14)28-20(22(17)10-11-27-3)21-19(23)13-29(24,25)16-7-5-15(26-2)6-8-16/h4-9,12H,10-11,13H2,1-3H3/b21-20-
InChIKeyJVYUPDOZKLOPNA-MRCUWXFGSA-N
XLogP3.28
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methoxyphenyl)sulfonylacetamide
CID 41126019
N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylphenyl)sulfonylacetamide
CID 41124574
N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-chlorophenyl)sulfonylacetamide
CID 41124577
N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)sulfonylacetamide
CID 41124735
N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41125174
N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 25408028
N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)sulfonylacetamide
CID 41125896
2-(benzenesulfonyl)-N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 7540651
2-(4-chlorophenyl)sulfonyl-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
CID 41125261
3-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
CID 41324224
N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)sulfonylacetamide
CID 41323066
4-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 41087399

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)sulfonyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]acetamide?
The IUPAC name of 2-(4-methoxyphenyl)sulfonyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]acetamide (CID 41124876) is 2-(4-methoxyphenyl)sulfonyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]acetamide.
What is the SMILES notation for 2-(4-methoxyphenyl)sulfonyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]acetamide?
The canonical SMILES for 2-(4-methoxyphenyl)sulfonyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]acetamide is COc1ccc(S(=O)(=O)CC(=O)/N=c2\sc3cc(C)ccc3n2CCSC)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)sulfonyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]acetamide?
The InChIKey is JVYUPDOZKLOPNA-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H22N2O4S3/c1-14-4-9-17-18(12-14)28-20(22(17)10-11-27-3)21-19(23)13-29(24,25)16-7-5-15(26-2)6-8-16/h4-9,12H,10-11,13H2,1-3H3/b21-20-.
What are the key properties of 2-(4-methoxyphenyl)sulfonyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]acetamide?
2-(4-methoxyphenyl)sulfonyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]acetamide has a molecular weight of 450.61 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)sulfonyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]acetamide is sourced from PubChem (CID 41124876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).