3-ethylsulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide

C21H18N2O3S2 — CID 40697545

IUPAC3-ethylsulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
SMILESCCS(=O)(=O)c1cccc(C(=O)/N=c2\sc3c4ccccc4ccc3n2C)c1
InChIInChI=1S/C21H18N2O3S2/c1-3-28(25,26)16-9-6-8-15(13-16)20(24)22-21-23(2)18-12-11-14-7-4-5-10-17(14)19(18)27-21/h4-13H,3H2,1-2H3/b22-21-
InChIKeyDCNZQHKVPHDHQA-DQRAZIAOSA-N
MW410.52 g/mol
LogP3.93
Rot. Bonds3

About 3-ethylsulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide

3-ethylsulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide (PubChem CID 40697545) has the molecular formula C21H18N2O3S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 3-ethylsulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name3-ethylsulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
PubChem CID40697545
Molecular FormulaC21H18N2O3S2
Molecular Weight410.52 g/mol
Exact Mass410.08
IUPAC Name3-ethylsulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
SMILESCCS(=O)(=O)c1cccc(C(=O)/N=c2\sc3c4ccccc4ccc3n2C)c1
InChIInChI=1S/C21H18N2O3S2/c1-3-28(25,26)16-9-6-8-15(13-16)20(24)22-21-23(2)18-12-11-14-7-4-5-10-17(14)19(18)27-21/h4-13H,3H2,1-2H3/b22-21-
InChIKeyDCNZQHKVPHDHQA-DQRAZIAOSA-N
XLogP3.93
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethylsulfonyl-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)benzamide
CID 40697546
N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethylsulfonylbenzamide
CID 7553173
N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)acetamide
CID 3244694
2,6-difluoro-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
CID 4259218
4-(benzenesulfonyl)-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)butanamide
CID 25406798
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
CID 41057046
2,4-dimethyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
CID 4111919
N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-3-phenoxybenzamide
CID 4191270
N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)cyclopropanecarboxamide
CID 4285892
N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 43938665
N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-3-ethylsulfonylbenzamide
CID 42524492
3-ethylsulfonyl-N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide
CID 7553194

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide?
The IUPAC name of 3-ethylsulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide (CID 40697545) is 3-ethylsulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 3-ethylsulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 3-ethylsulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide is CCS(=O)(=O)c1cccc(C(=O)/N=c2\sc3c4ccccc4ccc3n2C)c1.
What is the InChIKey of 3-ethylsulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide?
The InChIKey is DCNZQHKVPHDHQA-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H18N2O3S2/c1-3-28(25,26)16-9-6-8-15(13-16)20(24)22-21-23(2)18-12-11-14-7-4-5-10-17(14)19(18)27-21/h4-13H,3H2,1-2H3/b22-21-.
What are the key properties of 3-ethylsulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide?
3-ethylsulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide has a molecular weight of 410.52 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 40697545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).