N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylphenyl)acetamide

C22H26N2O4S2 — CID 41362645

IUPACN-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylphenyl)acetamide
SMILESCOCCn1/c(=N/C(=O)Cc2ccc(C(C)C)cc2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C22H26N2O4S2/c1-15(2)17-7-5-16(6-8-17)13-21(25)23-22-24(11-12-28-3)19-10-9-18(30(4,26)27)14-20(19)29-22/h5-10,14-15H,11-13H2,1-4H3/b23-22-
InChIKeyNXCLFVTXUSZELK-FCQUAONHSA-N
MW446.59 g/mol
LogP3.55
Rot. Bonds7

About N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylphenyl)acetamide

N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylphenyl)acetamide (PubChem CID 41362645) has the molecular formula C22H26N2O4S2 and a molecular weight of 446.59 g/mol. Its IUPAC name is N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound NameN-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylphenyl)acetamide
PubChem CID41362645
Molecular FormulaC22H26N2O4S2
Molecular Weight446.59 g/mol
Exact Mass446.13
IUPAC NameN-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylphenyl)acetamide
SMILESCOCCn1/c(=N/C(=O)Cc2ccc(C(C)C)cc2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C22H26N2O4S2/c1-15(2)17-7-5-16(6-8-17)13-21(25)23-22-24(11-12-28-3)19-10-9-18(30(4,26)27)14-20(19)29-22/h5-10,14-15H,11-13H2,1-4H3/b23-22-
InChIKeyNXCLFVTXUSZELK-FCQUAONHSA-N
XLogP3.55
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-propan-2-ylphenyl)acetamide
CID 43944910
methyl 3-(2-ethoxyethyl)-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate
CID 41362650
2-(4-chlorophenyl)-N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]acetamide
CID 16912282
methyl 2-[2-[2-(4-chlorophenyl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 16912321
N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-4-propan-2-ylsulfonylbenzamide
CID 41148807
methyl 2-[2-[2-(4-methylsulfanylphenyl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 42525097
methyl 3-(2-methylsulfanylethyl)-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate
CID 41362871
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-(4-nitrophenyl)acetamide
CID 43937668
2-(4-chlorophenyl)-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]acetamide
CID 16912387
N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]cyclohexanecarboxamide
CID 4049895
2-bromo-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 3562310
N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 16838195

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylphenyl)acetamide (CID 41362645) is N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylphenyl)acetamide is COCCn1/c(=N/C(=O)Cc2ccc(C(C)C)cc2)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylphenyl)acetamide?
The InChIKey is NXCLFVTXUSZELK-FCQUAONHSA-N. The full InChI is InChI=1S/C22H26N2O4S2/c1-15(2)17-7-5-16(6-8-17)13-21(25)23-22-24(11-12-28-3)19-10-9-18(30(4,26)27)14-20(19)29-22/h5-10,14-15H,11-13H2,1-4H3/b23-22-.
What are the key properties of N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylphenyl)acetamide?
N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylphenyl)acetamide has a molecular weight of 446.59 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 41362645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).