ethyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C26H29N3O6S3 — CID 4153593

IUPACethyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CSCC(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)sc2ccccc21
InChIInChI=1S/C26H29N3O6S3/c1-3-34-22(32)13-29-17-10-6-8-12-19(17)38-26(29)28-21(31)15-36-14-20(30)27-24-23(25(33)35-4-2)16-9-5-7-11-18(16)37-24/h6,8,10,12H,3-5,7,9,11,13-15H2,1-2H3,(H,27,30)/b28-26-
InChIKeyJVXHKCZBAANACU-SGEDCAFJSA-N
MW575.73 g/mol
LogP4.18
Rot. Bonds10

About ethyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4153593) has the molecular formula C26H29N3O6S3 and a molecular weight of 575.73 g/mol. Its IUPAC name is ethyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4153593
Molecular FormulaC26H29N3O6S3
Molecular Weight575.73 g/mol
Exact Mass575.12
IUPAC Nameethyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CSCC(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)sc2ccccc21
InChIInChI=1S/C26H29N3O6S3/c1-3-34-22(32)13-29-17-10-6-8-12-19(17)38-26(29)28-21(31)15-36-14-20(30)27-24-23(25(33)35-4-2)16-9-5-7-11-18(16)37-24/h6,8,10,12H,3-5,7,9,11,13-15H2,1-2H3,(H,27,30)/b28-26-
InChIKeyJVXHKCZBAANACU-SGEDCAFJSA-N
XLogP4.18
TPSA116.06 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.73
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[2-[2-oxo-2-[(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]ethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3414049
ethyl 2-[[2-[2-oxo-2-[(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]ethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3581980
ethyl 2-[[2-[2-[[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4153687
methyl 2-[2-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 4111506
methyl 2-[[2-[2-[[6-chloro-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4292628
methyl 2-[[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4130884
methyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3317207
methyl 2-[[2-[2-[[6-ethoxy-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4139504
ethyl 2-[[2-[2-[[3-(2-methoxy-2-oxoethyl)-6-nitro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4064829
ethyl 2-[[2-[2-[(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3689577
ethyl 2-[[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3361115
ethyl 2-[[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5004418

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4153593) is ethyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)Cn1/c(=N/C(=O)CSCC(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)sc2ccccc21.
What is the InChIKey of ethyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is JVXHKCZBAANACU-SGEDCAFJSA-N. The full InChI is InChI=1S/C26H29N3O6S3/c1-3-34-22(32)13-29-17-10-6-8-12-19(17)38-26(29)28-21(31)15-36-14-20(30)27-24-23(25(33)35-4-2)16-9-5-7-11-18(16)37-24/h6,8,10,12H,3-5,7,9,11,13-15H2,1-2H3,(H,27,30)/b28-26-.
What are the key properties of ethyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 575.73 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4153593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).