ethyl 2-[6-ethoxy-2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate

C23H31N3O5S2 — CID 5223305

IUPACethyl 2-[6-ethoxy-2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CSCC(=O)N2CCCC(C)C2)sc2cc(OCC)ccc21
InChIInChI=1S/C23H31N3O5S2/c1-4-30-17-8-9-18-19(11-17)33-23(26(18)13-22(29)31-5-2)24-20(27)14-32-15-21(28)25-10-6-7-16(3)12-25/h8-9,11,16H,4-7,10,12-15H2,1-3H3/b24-23-
InChIKeyDKBIOPWFTLVXMT-VHXPQNKSSA-N
MW493.65 g/mol
LogP3.08
Rot. Bonds9

About ethyl 2-[6-ethoxy-2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[6-ethoxy-2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 5223305) has the molecular formula C23H31N3O5S2 and a molecular weight of 493.65 g/mol. Its IUPAC name is ethyl 2-[6-ethoxy-2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-ethoxy-2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate
PubChem CID5223305
Molecular FormulaC23H31N3O5S2
Molecular Weight493.65 g/mol
Exact Mass493.17
IUPAC Nameethyl 2-[6-ethoxy-2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CSCC(=O)N2CCCC(C)C2)sc2cc(OCC)ccc21
InChIInChI=1S/C23H31N3O5S2/c1-4-30-17-8-9-18-19(11-17)33-23(26(18)13-22(29)31-5-2)24-20(27)14-32-15-21(28)25-10-6-7-16(3)12-25/h8-9,11,16H,4-7,10,12-15H2,1-3H3/b24-23-
InChIKeyDKBIOPWFTLVXMT-VHXPQNKSSA-N
XLogP3.08
TPSA90.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[6-ethoxy-2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[6-ethoxy-2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 3637726
N-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide
CID 3689576
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
N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide
CID 5225302
ethyl 2-[6-methoxy-2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 4192311
ethyl 2-[6-chloro-2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 4577655
ethyl 2-[6-bromo-2-[2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 4190540
ethyl 2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 3411317
ethyl 2-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 4166766
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide
CID 4642792
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 4159387
ethyl 2-[6-fluoro-2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 4625015

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-ethoxy-2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[6-ethoxy-2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate (CID 5223305) is ethyl 2-[6-ethoxy-2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-ethoxy-2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-ethoxy-2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)CSCC(=O)N2CCCC(C)C2)sc2cc(OCC)ccc21.
What is the InChIKey of ethyl 2-[6-ethoxy-2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is DKBIOPWFTLVXMT-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H31N3O5S2/c1-4-30-17-8-9-18-19(11-17)33-23(26(18)13-22(29)31-5-2)24-20(27)14-32-15-21(28)25-10-6-7-16(3)12-25/h8-9,11,16H,4-7,10,12-15H2,1-3H3/b24-23-.
What are the key properties of ethyl 2-[6-ethoxy-2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[6-ethoxy-2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 493.65 g/mol, XLogP of 3.08, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-ethoxy-2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 5223305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).