N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide

C22H22N2O3S2 — CID 40952183

IUPACN-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide
SMILESC#CCn1/c(=N/C(=O)c2cccc(S(C)(=O)=O)c2)sc2cc(CCCC)ccc21
InChIInChI=1S/C22H22N2O3S2/c1-4-6-8-16-11-12-19-20(14-16)28-22(24(19)13-5-2)23-21(25)17-9-7-10-18(15-17)29(3,26)27/h2,7,9-12,14-15H,4,6,8,13H2,1,3H3/b23-22-
InChIKeyOGGKUHUQNTUHRK-FCQUAONHSA-N
MW426.56 g/mol
LogP3.82
Rot. Bonds6

About N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide

N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide (PubChem CID 40952183) has the molecular formula C22H22N2O3S2 and a molecular weight of 426.56 g/mol. Its IUPAC name is N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide
PubChem CID40952183
Molecular FormulaC22H22N2O3S2
Molecular Weight426.56 g/mol
Exact Mass426.11
IUPAC NameN-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide
SMILESC#CCn1/c(=N/C(=O)c2cccc(S(C)(=O)=O)c2)sc2cc(CCCC)ccc21
InChIInChI=1S/C22H22N2O3S2/c1-4-6-8-16-11-12-19-20(14-16)28-22(24(19)13-5-2)23-21(25)17-9-7-10-18(15-17)29(3,26)27/h2,7,9-12,14-15H,4,6,8,13H2,1,3H3/b23-22-
InChIKeyOGGKUHUQNTUHRK-FCQUAONHSA-N
XLogP3.82
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-pentoxybenzamide
CID 3614888
3-fluoro-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3522194
N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide
CID 40996912
3-ethylsulfonyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16822968
N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40996450
4-[butyl(ethyl)sulfamoyl]-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4215198
N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfanylbenzamide
CID 40951945
3,4,5-trimethoxy-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4056108
3-propan-2-ylsulfonyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40700103
3-chloro-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 8612982
2-(3-methylphenyl)-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43945305
3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5079538

Frequently Asked Questions

What is the IUPAC name of N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide?
The IUPAC name of N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide (CID 40952183) is N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide.
What is the SMILES notation for N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide?
The canonical SMILES for N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide is C#CCn1/c(=N/C(=O)c2cccc(S(C)(=O)=O)c2)sc2cc(CCCC)ccc21.
What is the InChIKey of N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide?
The InChIKey is OGGKUHUQNTUHRK-FCQUAONHSA-N. The full InChI is InChI=1S/C22H22N2O3S2/c1-4-6-8-16-11-12-19-20(14-16)28-22(24(19)13-5-2)23-21(25)17-9-7-10-18(15-17)29(3,26)27/h2,7,9-12,14-15H,4,6,8,13H2,1,3H3/b23-22-.
What are the key properties of N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide?
N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide has a molecular weight of 426.56 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide is sourced from PubChem (CID 40952183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).