N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide

C19H20N4O2S2 — CID 76869139

IUPACN-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide
SMILESCn1c(=NNC(=O)C2CCCN2C(=O)Cc2cccs2)sc2ccccc21
InChIInChI=1S/C19H20N4O2S2/c1-22-14-7-2-3-9-16(14)27-19(22)21-20-18(25)15-8-4-10-23(15)17(24)12-13-6-5-11-26-13/h2-3,5-7,9,11,15H,4,8,10,12H2,1H3,(H,20,25)
InChIKeyLAPWDJDOZNKKQK-UHFFFAOYSA-N
MW400.53 g/mol
LogP2.47
Rot. Bonds4

About N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide

N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide (PubChem CID 76869139) has the molecular formula C19H20N4O2S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide
PubChem CID76869139
Molecular FormulaC19H20N4O2S2
Molecular Weight400.53 g/mol
Exact Mass400.10
IUPAC NameN-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide
SMILESCn1c(=NNC(=O)C2CCCN2C(=O)Cc2cccs2)sc2ccccc21
InChIInChI=1S/C19H20N4O2S2/c1-22-14-7-2-3-9-16(14)27-19(22)21-20-18(25)15-8-4-10-23(15)17(24)12-13-6-5-11-26-13/h2-3,5-7,9,11,15H,4,8,10,12H2,1H3,(H,20,25)
InChIKeyLAPWDJDOZNKKQK-UHFFFAOYSA-N
XLogP2.47
TPSA66.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(4-ethylphenyl)methyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide
CID 124721737
N-[1-(oxolan-2-yl)ethyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide
CID 136578840
N-(1-adamantyl)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide
CID 86839728
(2S)-N-[4-[(E)-2-[4-[[(2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide
CID 58768723
N-[2-[ethyl(methyl)amino]-2-oxoethyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide
CID 136532625
(2S)-1-propanoyl-N-[4-[(E)-2-[4-[[(2S)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768918
1-(2-phenylacetyl)-N-(2-thiophen-2-ylethyl)pyrrolidine-2-carboxamide
CID 47719268
N-(4-nitrophenyl)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide
CID 86839958
(2S)-N-[4-[2-[4-[[(2S)-1-(2-methoxyacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide
CID 91612768
1-(2-thiophen-2-ylacetyl)-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide
CID 86831977
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride
CID 119650884
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 39086648

Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide (CID 76869139) is N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide is Cn1c(=NNC(=O)C2CCCN2C(=O)Cc2cccs2)sc2ccccc21.
What is the InChIKey of N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is LAPWDJDOZNKKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S2/c1-22-14-7-2-3-9-16(14)27-19(22)21-20-18(25)15-8-4-10-23(15)17(24)12-13-6-5-11-26-13/h2-3,5-7,9,11,15H,4,8,10,12H2,1H3,(H,20,25).
What are the key properties of N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide?
N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 400.53 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 76869139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).