(2R)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide

C21H23N3O5S3 — CID 41019526

IUPAC(2R)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
SMILESC=CCn1/c(=N/C(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C21H23N3O5S3/c1-4-11-23-18-15(28-2)9-10-16(29-3)19(18)31-21(23)22-20(25)14-7-5-12-24(14)32(26,27)17-8-6-13-30-17/h4,6,8-10,13-14H,1,5,7,11-12H2,2-3H3/b22-21-/t14-/m1/s1
InChIKeyIHSOQNBJNPTNRD-NAJQJYEQSA-N
MW493.63 g/mol
LogP3.25
Rot. Bonds7

About (2R)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide

(2R)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide (PubChem CID 41019526) has the molecular formula C21H23N3O5S3 and a molecular weight of 493.63 g/mol. Its IUPAC name is (2R)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
PubChem CID41019526
Molecular FormulaC21H23N3O5S3
Molecular Weight493.63 g/mol
Exact Mass493.08
IUPAC Name(2R)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
SMILESC=CCn1/c(=N/C(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C21H23N3O5S3/c1-4-11-23-18-15(28-2)9-10-16(29-3)19(18)31-21(23)22-20(25)14-7-5-12-24(14)32(26,27)17-8-6-13-30-17/h4,6,8-10,13-14H,1,5,7,11-12H2,2-3H3/b22-21-/t14-/m1/s1
InChIKeyIHSOQNBJNPTNRD-NAJQJYEQSA-N
XLogP3.25
TPSA90.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 44827524
(2S)-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 41343196
N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924394
(2R)-N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 42551419
methyl 2-[4,7-dimethoxy-2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16924572
ethyl 2-[4,7-dimethoxy-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16924191
N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-ethylsulfonylbenzamide
CID 41005068
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 41019463
N-(2-methoxyphenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 110341707
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924521
N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 16851132
N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 41019455

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide (CID 41019526) is (2R)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide is C=CCn1/c(=N/C(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)sc2c(OC)ccc(OC)c21.
What is the InChIKey of (2R)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is IHSOQNBJNPTNRD-NAJQJYEQSA-N. The full InChI is InChI=1S/C21H23N3O5S3/c1-4-11-23-18-15(28-2)9-10-16(29-3)19(18)31-21(23)22-20(25)14-7-5-12-24(14)32(26,27)17-8-6-13-30-17/h4,6,8-10,13-14H,1,5,7,11-12H2,2-3H3/b22-21-/t14-/m1/s1.
What are the key properties of (2R)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
(2R)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 493.63 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 41019526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).