N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide

C24H23N3O3S2 — CID 2152914

IUPACN-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2c3ccccc3ccc21
InChIInChI=1S/C24H23N3O3S2/c1-2-27-21-14-11-17-7-3-4-8-20(17)22(21)31-24(27)25-23(28)18-9-12-19(13-10-18)32(29,30)26-15-5-6-16-26/h3-4,7-14H,2,5-6,15-16H2,1H3/b25-24-
InChIKeyJGNBBQMXZUEVOK-IZHYLOQSSA-N
MW465.60 g/mol
LogP4.40
Rot. Bonds4

About N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide

N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 2152914) has the molecular formula C24H23N3O3S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID2152914
Molecular FormulaC24H23N3O3S2
Molecular Weight465.60 g/mol
Exact Mass465.12
IUPAC NameN-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2c3ccccc3ccc21
InChIInChI=1S/C24H23N3O3S2/c1-2-27-21-14-11-17-7-3-4-8-20(17)22(21)31-24(27)25-23(28)18-9-12-19(13-10-18)32(29,30)26-15-5-6-16-26/h3-4,7-14H,2,5-6,15-16H2,1H3/b25-24-
InChIKeyJGNBBQMXZUEVOK-IZHYLOQSSA-N
XLogP4.40
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide (CID 2152914) is N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide is CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2c3ccccc3ccc21.
What is the InChIKey of N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is JGNBBQMXZUEVOK-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H23N3O3S2/c1-2-27-21-14-11-17-7-3-4-8-20(17)22(21)31-24(27)25-23(28)18-9-12-19(13-10-18)32(29,30)26-15-5-6-16-26/h3-4,7-14H,2,5-6,15-16H2,1H3/b25-24-.
What are the key properties of N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide?
N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 465.60 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 2152914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).