ethyl 2-[[3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclobutyl]amino]-1,3-benzothiazole-6-carboxylate

C19H21N5O2S2 — CID 154653555

IUPACethyl 2-[[3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclobutyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC3CC(Nc4ncc(SC)cn4)C3)sc2c1
InChIInChI=1S/C19H21N5O2S2/c1-3-26-17(25)11-4-5-15-16(6-11)28-19(24-15)23-13-7-12(8-13)22-18-20-9-14(27-2)10-21-18/h4-6,9-10,12-13H,3,7-8H2,1-2H3,(H,23,24)(H,20,21,22)
InChIKeyTVPZLEFYJJPQCS-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.04
Rot. Bonds7

About ethyl 2-[[3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclobutyl]amino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[[3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclobutyl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 154653555) has the molecular formula C19H21N5O2S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is ethyl 2-[[3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclobutyl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclobutyl]amino]-1,3-benzothiazole-6-carboxylate
PubChem CID154653555
Molecular FormulaC19H21N5O2S2
Molecular Weight415.54 g/mol
Exact Mass415.11
IUPAC Nameethyl 2-[[3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclobutyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC3CC(Nc4ncc(SC)cn4)C3)sc2c1
InChIInChI=1S/C19H21N5O2S2/c1-3-26-17(25)11-4-5-15-16(6-11)28-19(24-15)23-13-7-12(8-13)22-18-20-9-14(27-2)10-21-18/h4-6,9-10,12-13H,3,7-8H2,1-2H3,(H,23,24)(H,20,21,22)
InChIKeyTVPZLEFYJJPQCS-UHFFFAOYSA-N
XLogP4.04
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclobutyl]amino]-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

Ethyl 2-acetamido-1,3-benzothiazole-6-carboxylate
CID 739515
Methyl 4-(thieno[2,3-d]pyrimidin-4-ylamino)benzoate
CID 2453988
Diethyl 2-({[6-(ethoxycarbonyl)-1,3-benzothiazol-2-yl]amino}methylidene)malonate
CID 2727425
[2-[(6-Methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] pyridine-3-carboxylate
CID 4784466
N-(6-(2-(Benzyloxy)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182022
US11603523, Example 310
CID 155002954
2-[(Thiophene-2-carbonyl)-amino]-benzothiazole-6-carboxylic acid ethyl ester
CID 656379
2-[[Cyclohexyl(oxo)methyl]amino]-1,3-benzothiazole-6-carboxylic acid methyl ester
CID 1079141
Ethyl 2-butyramidobenzo[d]thiazole-6-carboxylate
CID 4183099
Methyl 4-[(2-methyl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl)amino]benzoate
CID 45140950
Ethyl 5-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxylate
CID 123693413
US11248001, Example 248
CID 155114505

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclobutyl]amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[[3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclobutyl]amino]-1,3-benzothiazole-6-carboxylate (CID 154653555) is ethyl 2-[[3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclobutyl]amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[[3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclobutyl]amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[[3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclobutyl]amino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC3CC(Nc4ncc(SC)cn4)C3)sc2c1.
What is the InChIKey of ethyl 2-[[3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclobutyl]amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is TVPZLEFYJJPQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S2/c1-3-26-17(25)11-4-5-15-16(6-11)28-19(24-15)23-13-7-12(8-13)22-18-20-9-14(27-2)10-21-18/h4-6,9-10,12-13H,3,7-8H2,1-2H3,(H,23,24)(H,20,21,22).
What are the key properties of ethyl 2-[[3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclobutyl]amino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[[3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclobutyl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 415.54 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclobutyl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 154653555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).