ethyl 4-[2-[2-[(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]piperazine-1-carboxylate

C21H28N4O7S2 — CID 3434525

IUPACethyl 4-[2-[2-[(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CS(=O)(=O)CC(=O)/N=c2\sc3cc(OCC)ccc3n2C)CC1
InChIInChI=1S/C21H28N4O7S2/c1-4-31-15-6-7-16-17(12-15)33-20(23(16)3)22-18(26)13-34(29,30)14-19(27)24-8-10-25(11-9-24)21(28)32-5-2/h6-7,12H,4-5,8-11,13-14H2,1-3H3/b22-20-
InChIKeySFJLHFPJBVEIRH-XDOYNYLZSA-N
MW512.61 g/mol
LogP0.78
Rot. Bonds7

About ethyl 4-[2-[2-[(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]piperazine-1-carboxylate

ethyl 4-[2-[2-[(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]piperazine-1-carboxylate (PubChem CID 3434525) has the molecular formula C21H28N4O7S2 and a molecular weight of 512.61 g/mol. Its IUPAC name is ethyl 4-[2-[2-[(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[2-[(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]piperazine-1-carboxylate
PubChem CID3434525
Molecular FormulaC21H28N4O7S2
Molecular Weight512.61 g/mol
Exact Mass512.14
IUPAC Nameethyl 4-[2-[2-[(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CS(=O)(=O)CC(=O)/N=c2\sc3cc(OCC)ccc3n2C)CC1
InChIInChI=1S/C21H28N4O7S2/c1-4-31-15-6-7-16-17(12-15)33-20(23(16)3)22-18(26)13-34(29,30)14-19(27)24-8-10-25(11-9-24)21(28)32-5-2/h6-7,12H,4-5,8-11,13-14H2,1-3H3/b22-20-
InChIKeySFJLHFPJBVEIRH-XDOYNYLZSA-N
XLogP0.78
TPSA127.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[2-[2-[(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]piperazine-1-carboxylate with MolForge

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Related Compounds

N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide
CID 4615957
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetamide
CID 4559034
2-acetylsulfonyl-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)acetamide
CID 3442346
ethyl 3-methyl-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate
CID 5103310
ethyl 2-[6-ethoxy-2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 3637726
methyl 2-[6-ethoxy-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 3669065
ethyl 4-[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]piperazine-1-carboxylate
CID 5063585
methyl 2-[[2-[2-[(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4124856
ethyl 4-[2-[2-[[6-ethoxy-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate
CID 4141145
methyl 3-methyl-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate
CID 3328466
N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide
CID 5056392
ethyl 2-[6-fluoro-2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 3472623

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-[(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[2-[(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]piperazine-1-carboxylate (CID 3434525) is ethyl 4-[2-[2-[(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[2-[(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[2-[(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CS(=O)(=O)CC(=O)/N=c2\sc3cc(OCC)ccc3n2C)CC1.
What is the InChIKey of ethyl 4-[2-[2-[(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]piperazine-1-carboxylate?
The InChIKey is SFJLHFPJBVEIRH-XDOYNYLZSA-N. The full InChI is InChI=1S/C21H28N4O7S2/c1-4-31-15-6-7-16-17(12-15)33-20(23(16)3)22-18(26)13-34(29,30)14-19(27)24-8-10-25(11-9-24)21(28)32-5-2/h6-7,12H,4-5,8-11,13-14H2,1-3H3/b22-20-.
What are the key properties of ethyl 4-[2-[2-[(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]piperazine-1-carboxylate?
ethyl 4-[2-[2-[(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]piperazine-1-carboxylate has a molecular weight of 512.61 g/mol, XLogP of 0.78, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-[(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 3434525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).