[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate

C22H23N3O3S — CID 8886474

IUPAC[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)N(Cc1ccccc1)c1nc2c(s1)CCCC2
InChIInChI=1S/C22H23N3O3S/c1-24-13-7-11-18(24)21(27)28-15-20(26)25(14-16-8-3-2-4-9-16)22-23-17-10-5-6-12-19(17)29-22/h2-4,7-9,11,13H,5-6,10,12,14-15H2,1H3
InChIKeySACCZLFMFXDKJY-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.75
Rot. Bonds6

About [2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate

[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 8886474) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is [2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
PubChem CID8886474
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)N(Cc1ccccc1)c1nc2c(s1)CCCC2
InChIInChI=1S/C22H23N3O3S/c1-24-13-7-11-18(24)21(27)28-15-20(26)25(14-16-8-3-2-4-9-16)22-23-17-10-5-6-12-19(17)29-22/h2-4,7-9,11,13H,5-6,10,12,14-15H2,1H3
InChIKeySACCZLFMFXDKJY-UHFFFAOYSA-N
XLogP3.75
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 24531367
[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate
CID 18267186
trans-[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 9230381
[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 24558594
[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 6-morpholin-4-ylpyridine-3-carboxylate
CID 24600773
[2-(N-methylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 55307547
1-[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8557237
N-benzyl-5,7-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 31484552
N-methyl-2-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 71295778
2-(2-methoxyphenoxy)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 52892901
ethyl 2-[benzyl-[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 31168711
ethyl 2-[benzyl-[2-[(1S,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 31168714

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (CID 8886474) is [2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is Cn1cccc1C(=O)OCC(=O)N(Cc1ccccc1)c1nc2c(s1)CCCC2.
What is the InChIKey of [2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is SACCZLFMFXDKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-24-13-7-11-18(24)21(27)28-15-20(26)25(14-16-8-3-2-4-9-16)22-23-17-10-5-6-12-19(17)29-22/h2-4,7-9,11,13H,5-6,10,12,14-15H2,1H3.
What are the key properties of [2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 409.51 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 8886474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).