(2R)-N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide

C22H21N3O3S3 — CID 42551419

IUPAC(2R)-N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
SMILESCCn1/c(=N/C(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)sc2c3ccccc3ccc21
InChIInChI=1S/C22H21N3O3S3/c1-2-24-17-12-11-15-7-3-4-8-16(15)20(17)30-22(24)23-21(26)18-9-5-13-25(18)31(27,28)19-10-6-14-29-19/h3-4,6-8,10-12,14,18H,2,5,9,13H2,1H3/b23-22-/t18-/m1/s1
InChIKeyRBLKUVAURGKLLL-LINNUKDLSA-N
MW471.63 g/mol
LogP4.22
Rot. Bonds4

About (2R)-N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide

(2R)-N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide (PubChem CID 42551419) has the molecular formula C22H21N3O3S3 and a molecular weight of 471.63 g/mol. Its IUPAC name is (2R)-N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
PubChem CID42551419
Molecular FormulaC22H21N3O3S3
Molecular Weight471.63 g/mol
Exact Mass471.07
IUPAC Name(2R)-N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
SMILESCCn1/c(=N/C(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)sc2c3ccccc3ccc21
InChIInChI=1S/C22H21N3O3S3/c1-2-24-17-12-11-15-7-3-4-8-16(15)20(17)30-22(24)23-21(26)18-9-5-13-25(18)31(27,28)19-10-6-14-29-19/h3-4,6-8,10-12,14,18H,2,5,9,13H2,1H3/b23-22-/t18-/m1/s1
InChIKeyRBLKUVAURGKLLL-LINNUKDLSA-N
XLogP4.22
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.63
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-chlorophenyl)sulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
CID 16924721
(2R)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 41019526
N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 44827524
(E)-N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 42387598
N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 4184631
N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 16851132
N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-2,2-dimethylpropanamide
CID 5105360
N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 25301895
(2S)-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 41343196
(2S)-1-thiophen-2-ylsulfonylpiperidine-2-carbonyl chloride
CID 42281719
N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16852068
4-tert-butyl-N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
CID 4191264

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide (CID 42551419) is (2R)-N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide is CCn1/c(=N/C(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)sc2c3ccccc3ccc21.
What is the InChIKey of (2R)-N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is RBLKUVAURGKLLL-LINNUKDLSA-N. The full InChI is InChI=1S/C22H21N3O3S3/c1-2-24-17-12-11-15-7-3-4-8-16(15)20(17)30-22(24)23-21(26)18-9-5-13-25(18)31(27,28)19-10-6-14-29-19/h3-4,6-8,10-12,14,18H,2,5,9,13H2,1H3/b23-22-/t18-/m1/s1.
What are the key properties of (2R)-N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
(2R)-N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 471.63 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 42551419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).