N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide

C21H21N3O3S2 — CID 4151119

IUPACN-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2ccccc21
InChIInChI=1S/C21H21N3O3S2/c1-2-13-24-18-7-3-4-8-19(18)28-21(24)22-20(25)16-9-11-17(12-10-16)29(26,27)23-14-5-6-15-23/h2-4,7-12H,1,5-6,13-15H2/b22-21-
InChIKeyDMPWVYPTXSEIHY-DQRAZIAOSA-N
MW427.55 g/mol
LogP3.41
Rot. Bonds5

About N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide

N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 4151119) has the molecular formula C21H21N3O3S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID4151119
Molecular FormulaC21H21N3O3S2
Molecular Weight427.55 g/mol
Exact Mass427.10
IUPAC NameN-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2ccccc21
InChIInChI=1S/C21H21N3O3S2/c1-2-13-24-18-7-3-4-8-19(18)28-21(24)22-20(25)16-9-11-17(12-10-16)29(26,27)23-14-5-6-15-23/h2-4,7-12H,1,5-6,13-15H2/b22-21-
InChIKeyDMPWVYPTXSEIHY-DQRAZIAOSA-N
XLogP3.41
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-piperidin-1-ylsulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4574668
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide
CID 41016403
4-(azepan-1-ylsulfonyl)-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16851760
4-piperidin-1-ylsulfonyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5075459
4-ethylsulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 7553235
4-piperidin-1-ylsulfonyl-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
CID 43943827
4-propan-2-ylsulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41148907
ethyl 2-[4-(azepan-1-ylsulfonyl)benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 4995042
N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 43943834
4-(3-methylpiperidin-1-yl)sulfonyl-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4673301
ethyl 2-[2-(4-piperidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3445161
ethyl 4-[4-[(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 43978283

Frequently Asked Questions

What is the IUPAC name of N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide (CID 4151119) is N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide is C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2ccccc21.
What is the InChIKey of N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is DMPWVYPTXSEIHY-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H21N3O3S2/c1-2-13-24-18-7-3-4-8-19(18)28-21(24)22-20(25)16-9-11-17(12-10-16)29(26,27)23-14-5-6-15-23/h2-4,7-12H,1,5-6,13-15H2/b22-21-.
What are the key properties of N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide?
N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 427.55 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 4151119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).