methyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]-1,3-benzothiazole-6-carboxylate

C19H18N4O5S2 — CID 2274943

IUPACmethyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)COC(=O)CSc3nc(C)cc(C)n3)sc2c1
InChIInChI=1S/C19H18N4O5S2/c1-10-6-11(2)21-18(20-10)29-9-16(25)28-8-15(24)23-19-22-13-5-4-12(17(26)27-3)7-14(13)30-19/h4-7H,8-9H2,1-3H3,(H,22,23,24)
InChIKeyNOQOTXRVLIXJDX-UHFFFAOYSA-N
MW446.51 g/mol
LogP2.76
Rot. Bonds7

About methyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]-1,3-benzothiazole-6-carboxylate

methyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 2274943) has the molecular formula C19H18N4O5S2 and a molecular weight of 446.51 g/mol. Its IUPAC name is methyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]-1,3-benzothiazole-6-carboxylate
PubChem CID2274943
Molecular FormulaC19H18N4O5S2
Molecular Weight446.51 g/mol
Exact Mass446.07
IUPAC Namemethyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)COC(=O)CSc3nc(C)cc(C)n3)sc2c1
InChIInChI=1S/C19H18N4O5S2/c1-10-6-11(2)21-18(20-10)29-9-16(25)28-8-15(24)23-19-22-13-5-4-12(17(26)27-3)7-14(13)30-19/h4-7H,8-9H2,1-3H3,(H,22,23,24)
InChIKeyNOQOTXRVLIXJDX-UHFFFAOYSA-N
XLogP2.76
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

Ethyl 2-Aminobenzothiazole-6-carboxylate
CID 601008
Ethyl 2-acetamido-1,3-benzothiazole-6-carboxylate
CID 739515
[2-[(6-Methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] pyridine-3-carboxylate
CID 4784466
Methyl 2-(cyclopropanecarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 4988879
Ethyl 2-{[1-(acetylamino)-2,2,2-trifluoro-1-(methoxycarbonyl)ethyl]amino}-1,3-benzothiazole-6-carboxylate
CID 629191
Methyl 2-[({[2-oxo-2-(2-oxo-2-phenylethoxy)ethyl]sulfanyl}acetyl)amino]-1,3-benzothiazole-6-carboxylate
CID 3668243
Phenacyl 2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate
CID 4279449
Methyl 2-(2-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate
CID 4118650
Methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate
CID 12006093
Methyl 2-(Acetylamino)-1,3-Benzothiazole-6-Carboxylate
CID 4416330
2-[(Thiophene-2-carbonyl)-amino]-benzothiazole-6-carboxylic acid ethyl ester
CID 656379
(4,6-Dimethyl-pyrimidin-2-ylsulfanyl)-acetic acid (6-methyl-benzothiazol-2-ylcarbamoyl)-methyl ester
CID 1043143

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]-1,3-benzothiazole-6-carboxylate (CID 2274943) is methyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2nc(NC(=O)COC(=O)CSc3nc(C)cc(C)n3)sc2c1.
What is the InChIKey of methyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is NOQOTXRVLIXJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5S2/c1-10-6-11(2)21-18(20-10)29-9-16(25)28-8-15(24)23-19-22-13-5-4-12(17(26)27-3)7-14(13)30-19/h4-7H,8-9H2,1-3H3,(H,22,23,24).
What are the key properties of methyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]-1,3-benzothiazole-6-carboxylate?
methyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 446.51 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 2274943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).