3,4,5-trimethoxy-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

C21H20N2O6S2 — CID 4056108

IUPAC3,4,5-trimethoxy-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C21H20N2O6S2/c1-6-9-23-15-8-7-14(31(5,25)26)12-18(15)30-21(23)22-20(24)13-10-16(27-2)19(29-4)17(11-13)28-3/h1,7-8,10-12H,9H2,2-5H3/b22-21-
InChIKeyYQOHMPOCTHNWHH-DQRAZIAOSA-N
MW460.53 g/mol
LogP2.51
Rot. Bonds6

About 3,4,5-trimethoxy-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

3,4,5-trimethoxy-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 4056108) has the molecular formula C21H20N2O6S2 and a molecular weight of 460.53 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID4056108
Molecular FormulaC21H20N2O6S2
Molecular Weight460.53 g/mol
Exact Mass460.08
IUPAC Name3,4,5-trimethoxy-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C21H20N2O6S2/c1-6-9-23-15-8-7-14(31(5,25)26)12-18(15)30-21(23)22-20(24)13-10-16(27-2)19(29-4)17(11-13)28-3/h1,7-8,10-12H,9H2,2-5H3/b22-21-
InChIKeyYQOHMPOCTHNWHH-DQRAZIAOSA-N
XLogP2.51
TPSA96.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3,4,5-trimethoxy-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3561451
3,4,5-trimethoxy-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4592155
3-fluoro-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3522194
N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-pentoxybenzamide
CID 3614888
4-(2,5-dioxopyrrolidin-1-yl)-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4573862
4-[butyl(ethyl)sulfamoyl]-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4215198
3,4,5-trimethoxy-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
CID 2151306
3,4-dimethoxy-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43985096
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide
CID 41149037
ethyl 4-[4-[(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 3614886
3,4-dimethoxy-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4192810
N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide
CID 40952183

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (CID 4056108) is 3,4,5-trimethoxy-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of 3,4,5-trimethoxy-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is YQOHMPOCTHNWHH-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H20N2O6S2/c1-6-9-23-15-8-7-14(31(5,25)26)12-18(15)30-21(23)22-20(24)13-10-16(27-2)19(29-4)17(11-13)28-3/h1,7-8,10-12H,9H2,2-5H3/b22-21-.
What are the key properties of 3,4,5-trimethoxy-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
3,4,5-trimethoxy-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 460.53 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 4056108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).