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

C21H24N2O6S3 — CID 41148807

IUPACN-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-4-propan-2-ylsulfonylbenzamide
SMILESCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)C(C)C)cc2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C21H24N2O6S3/c1-14(2)32(27,28)16-7-5-15(6-8-16)20(24)22-21-23(11-12-29-3)18-10-9-17(31(4,25)26)13-19(18)30-21/h5-10,13-14H,11-12H2,1-4H3/b22-21-
InChIKeyCBRWQSXDRCGPSW-DQRAZIAOSA-N
MW496.63 g/mol
LogP2.68
Rot. Bonds7

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

N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-4-propan-2-ylsulfonylbenzamide (PubChem CID 41148807) has the molecular formula C21H24N2O6S3 and a molecular weight of 496.63 g/mol. Its IUPAC name is N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-4-propan-2-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-4-propan-2-ylsulfonylbenzamide
PubChem CID41148807
Molecular FormulaC21H24N2O6S3
Molecular Weight496.63 g/mol
Exact Mass496.08
IUPAC NameN-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-4-propan-2-ylsulfonylbenzamide
SMILESCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)C(C)C)cc2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C21H24N2O6S3/c1-14(2)32(27,28)16-7-5-15(6-8-16)20(24)22-21-23(11-12-29-3)18-10-9-17(31(4,25)26)13-19(18)30-21/h5-10,13-14H,11-12H2,1-4H3/b22-21-
InChIKeyCBRWQSXDRCGPSW-DQRAZIAOSA-N
XLogP2.68
TPSA111.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-(diethylamino)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 4129620
4-acetyl-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide
CID 4197658
2-bromo-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 3562310
N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-4-propan-2-ylsulfonylbenzamide
CID 41149172
2,4-difluoro-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 43938073
N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylphenyl)acetamide
CID 41362645
2,5-dimethoxy-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 16848947
N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-4-methylthiadiazole-5-carboxamide
CID 43938597
4-(diethylamino)-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide
CID 3467372
N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(dimethylsulfamoyl)benzamide
CID 3558548
4-methylsulfonyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16799709
N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide
CID 40700113

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-4-propan-2-ylsulfonylbenzamide?
The IUPAC name of N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-4-propan-2-ylsulfonylbenzamide (CID 41148807) is N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-4-propan-2-ylsulfonylbenzamide.
What is the SMILES notation for N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-4-propan-2-ylsulfonylbenzamide?
The canonical SMILES for N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-4-propan-2-ylsulfonylbenzamide is COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)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]-4-propan-2-ylsulfonylbenzamide?
The InChIKey is CBRWQSXDRCGPSW-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H24N2O6S3/c1-14(2)32(27,28)16-7-5-15(6-8-16)20(24)22-21-23(11-12-29-3)18-10-9-17(31(4,25)26)13-19(18)30-21/h5-10,13-14H,11-12H2,1-4H3/b22-21-.
What are the key properties of N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-4-propan-2-ylsulfonylbenzamide?
N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-4-propan-2-ylsulfonylbenzamide has a molecular weight of 496.63 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-4-propan-2-ylsulfonylbenzamide is sourced from PubChem (CID 41148807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).