methyl 5-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C22H25N3O3S — CID 78788021

IUPACmethyl 5-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C(C)N2CCCC2c2nc3ccccc3s2)c1C
InChIInChI=1S/C22H25N3O3S/c1-12-18(22(27)28-4)13(2)23-19(12)20(26)14(3)25-11-7-9-16(25)21-24-15-8-5-6-10-17(15)29-21/h5-6,8,10,14,16,23H,7,9,11H2,1-4H3
InChIKeyGOBXLPABDIAEQZ-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.44
Rot. Bonds5

About methyl 5-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 78788021) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is methyl 5-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID78788021
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Namemethyl 5-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C(C)N2CCCC2c2nc3ccccc3s2)c1C
InChIInChI=1S/C22H25N3O3S/c1-12-18(22(27)28-4)13(2)23-19(12)20(26)14(3)25-11-7-9-16(25)21-24-15-8-5-6-10-17(15)29-21/h5-6,8,10,14,16,23H,7,9,11H2,1-4H3
InChIKeyGOBXLPABDIAEQZ-UHFFFAOYSA-N
XLogP4.44
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 112789783
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[2-(difluoromethoxy)phenyl]propanamide
CID 78819026
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N,N-di(propan-2-yl)propanamide
CID 78819036
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 78819021
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 78835450
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone
CID 9377898
methyl 5-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9135634
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-chloro-5-nitrophenyl)propanamide
CID 78787992
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-phenylacetamide
CID 78835980
methyl 5-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8893693
methyl 4-[[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]benzoate
CID 9033552
methyl 5-[(2S)-2-(4-benzylpiperazin-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 31127743

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 78788021) is methyl 5-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)C(C)N2CCCC2c2nc3ccccc3s2)c1C.
What is the InChIKey of methyl 5-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is GOBXLPABDIAEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-12-18(22(27)28-4)13(2)23-19(12)20(26)14(3)25-11-7-9-16(25)21-24-15-8-5-6-10-17(15)29-21/h5-6,8,10,14,16,23H,7,9,11H2,1-4H3.
What are the key properties of methyl 5-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 411.53 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 78788021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).