ethyl 5-[(2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C21H25N3O3S — CID 8802720

IUPACethyl 5-[(2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N(C)Cc2nc3ccccc3s2)c1C
InChIInChI=1S/C21H25N3O3S/c1-6-27-21(26)18-12(2)19(22-13(18)3)20(25)14(4)24(5)11-17-23-15-9-7-8-10-16(15)28-17/h7-10,14,22H,6,11H2,1-5H3/t14-/m1/s1
InChIKeyHBVJDSGNNCVSIL-CQSZACIVSA-N
MW399.52 g/mol
LogP4.12
Rot. Bonds7

About ethyl 5-[(2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[(2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 8802720) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is ethyl 5-[(2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID8802720
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Nameethyl 5-[(2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N(C)Cc2nc3ccccc3s2)c1C
InChIInChI=1S/C21H25N3O3S/c1-6-27-21(26)18-12(2)19(22-13(18)3)20(25)14(4)24(5)11-17-23-15-9-7-8-10-16(15)28-17/h7-10,14,22H,6,11H2,1-5H3/t14-/m1/s1
InChIKeyHBVJDSGNNCVSIL-CQSZACIVSA-N
XLogP4.12
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[(2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1,3-benzothiazole-2-carboxylate
CID 2340177
ethyl 5-[(2R)-2-[(4-ethoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8515426
(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N,N-dimethylpropanamide
CID 8803349
ethyl 5-[(2S)-2-[(2-methoxy-5-methylphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8805585
ethyl 5-[(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9357121
ethyl 5-[(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8515189
methyl 2,4-dimethyl-5-[(2S)-2-[methyl-[(2-methylphenyl)methyl]amino]propanoyl]-1H-pyrrole-3-carboxylate
CID 8516723
[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 7351496
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-methoxyphenyl)propanamide
CID 17494260
ethyl 5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 112789783
(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(methylcarbamoyl)propanamide
CID 8802469
ethyl 5-[(2R)-2-(benzhydrylamino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7971122

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 8802720) is ethyl 5-[(2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N(C)Cc2nc3ccccc3s2)c1C.
What is the InChIKey of ethyl 5-[(2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is HBVJDSGNNCVSIL-CQSZACIVSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-6-27-21(26)18-12(2)19(22-13(18)3)20(25)14(4)24(5)11-17-23-15-9-7-8-10-16(15)28-17/h7-10,14,22H,6,11H2,1-5H3/t14-/m1/s1.
What are the key properties of ethyl 5-[(2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 399.52 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 8802720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).