methyl 5-acetyl-2-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate

C20H21N3O4S — CID 51232305

IUPACmethyl 5-acetyl-2-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(CC(=O)NCCc2nc3ccccc3s2)[nH]c(C(C)=O)c1C
InChIInChI=1S/C20H21N3O4S/c1-11-18(20(26)27-3)14(23-19(11)12(2)24)10-16(25)21-9-8-17-22-13-6-4-5-7-15(13)28-17/h4-7,23H,8-10H2,1-3H3,(H,21,25)
InChIKeySQKOWUGJEAWMFX-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.82
Rot. Bonds7

About methyl 5-acetyl-2-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate

methyl 5-acetyl-2-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate (PubChem CID 51232305) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is methyl 5-acetyl-2-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
PubChem CID51232305
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Namemethyl 5-acetyl-2-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(CC(=O)NCCc2nc3ccccc3s2)[nH]c(C(C)=O)c1C
InChIInChI=1S/C20H21N3O4S/c1-11-18(20(26)27-3)14(23-19(11)12(2)24)10-16(25)21-9-8-17-22-13-6-4-5-7-15(13)28-17/h4-7,23H,8-10H2,1-3H3,(H,21,25)
InChIKeySQKOWUGJEAWMFX-UHFFFAOYSA-N
XLogP2.82
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 5-acetyl-2-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-4-methyl-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

N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(methylamino)acetamide
CID 114996265
3-(1,3-benzothiazol-2-yl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]propanamide
CID 24542870
5-acetyl-N-[2-(1,3-benzothiazol-2-yl)ethyl]thiophene-2-carboxamide
CID 39996788
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(4-phenylphenyl)acetamide
CID 18198533
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(2,6-dichlorophenyl)acetamide
CID 9464682
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 17417504
2-(3-acetylphenoxy)-N-[2-(1,3-benzothiazol-2-yl)ethyl]acetamide
CID 25494031
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 51277050
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 51277052
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide
CID 91768357
3-(1,3-benzothiazol-2-yl)-N-[2-(2-methylprop-2-enoxy)ethyl]propanamide
CID 115699694
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(2-ethoxyphenyl)propanamide
CID 51208011

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-acetyl-2-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate (CID 51232305) is methyl 5-acetyl-2-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(CC(=O)NCCc2nc3ccccc3s2)[nH]c(C(C)=O)c1C.
What is the InChIKey of methyl 5-acetyl-2-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is SQKOWUGJEAWMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-11-18(20(26)27-3)14(23-19(11)12(2)24)10-16(25)21-9-8-17-22-13-6-4-5-7-15(13)28-17/h4-7,23H,8-10H2,1-3H3,(H,21,25).
What are the key properties of methyl 5-acetyl-2-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
methyl 5-acetyl-2-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 399.47 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 51232305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).