ethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate

C23H21N5O3S — CID 108739212

IUPACethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)c3cccc(Nc4nc(C)cc(C)n4)c3)sc2c1
InChIInChI=1S/C23H21N5O3S/c1-4-31-21(30)16-8-9-18-19(12-16)32-23(27-18)28-20(29)15-6-5-7-17(11-15)26-22-24-13(2)10-14(3)25-22/h5-12H,4H2,1-3H3,(H,24,25,26)(H,27,28,29)
InChIKeyTVIVVHFCPJVKPB-UHFFFAOYSA-N
MW447.52 g/mol
LogP4.88
Rot. Bonds6

About ethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 108739212) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is ethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate
PubChem CID108739212
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC Nameethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)c3cccc(Nc4nc(C)cc(C)n4)c3)sc2c1
InChIInChI=1S/C23H21N5O3S/c1-4-31-21(30)16-8-9-18-19(12-16)32-23(27-18)28-20(29)15-6-5-7-17(11-15)26-22-24-13(2)10-14(3)25-22/h5-12H,4H2,1-3H3,(H,24,25,26)(H,27,28,29)
InChIKeyTVIVVHFCPJVKPB-UHFFFAOYSA-N
XLogP4.88
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

ethyl 2-[(3-propan-2-ylsulfonylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 41147982
ethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoate
CID 108792456
ethyl 2-(phenylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
CID 108782597
methyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 108804689
ethyl 2-(1,3-benzodioxole-5-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 40959608
ethyl 2-(furan-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 646260
ethyl 2-[(4-butoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 4106278
ethyl 2-[(4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 1144074
ethyl 2-(phenoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 87933804
ethyl 2-[(4-methyl-3,5-dinitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 108739184
3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 108804701
ethyl 2-(2-ethylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108739160

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate (CID 108739212) is ethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)c3cccc(Nc4nc(C)cc(C)n4)c3)sc2c1.
What is the InChIKey of ethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is TVIVVHFCPJVKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c1-4-31-21(30)16-8-9-18-19(12-16)32-23(27-18)28-20(29)15-6-5-7-17(11-15)26-22-24-13(2)10-14(3)25-22/h5-12H,4H2,1-3H3,(H,24,25,26)(H,27,28,29).
What are the key properties of ethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 447.52 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 108739212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).