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

C25H26ClN3O6S3 — CID 4292628

IUPACmethyl 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
SMILESCCOC(=O)Cn1/c(=N/C(=O)CSCC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)sc2cc(Cl)ccc21
InChIInChI=1S/C25H26ClN3O6S3/c1-3-35-21(32)11-29-16-9-8-14(26)10-18(16)38-25(29)28-20(31)13-36-12-19(30)27-23-22(24(33)34-2)15-6-4-5-7-17(15)37-23/h8-10H,3-7,11-13H2,1-2H3,(H,27,30)/b28-25-
InChIKeyGLONJUVHPYNWMK-FVDSYPCUSA-N
MW596.15 g/mol
LogP4.45
Rot. Bonds9

About 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

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 (PubChem CID 4292628) has the molecular formula C25H26ClN3O6S3 and a molecular weight of 596.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID4292628
Molecular FormulaC25H26ClN3O6S3
Molecular Weight596.15 g/mol
Exact Mass595.07
IUPAC Namemethyl 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
SMILESCCOC(=O)Cn1/c(=N/C(=O)CSCC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)sc2cc(Cl)ccc21
InChIInChI=1S/C25H26ClN3O6S3/c1-3-35-21(32)11-29-16-9-8-14(26)10-18(16)38-25(29)28-20(31)13-36-12-19(30)27-23-22(24(33)34-2)15-6-4-5-7-17(15)37-23/h8-10H,3-7,11-13H2,1-2H3,(H,27,30)/b28-25-
InChIKeyGLONJUVHPYNWMK-FVDSYPCUSA-N
XLogP4.45
TPSA116.06 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.15
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
methyl 2-[[2-[2-[(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4127483
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 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate
CID 3479137
methyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4168755
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
methyl 2-[[2-[2-[(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3646298
methyl 2-[[2-[2-[[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4652405
ethyl 2-[[2-[2-[(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3317570
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)Cn1/c(=N/C(=O)CSCC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)sc2cc(Cl)ccc21.
What is the InChIKey of 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?
The InChIKey is GLONJUVHPYNWMK-FVDSYPCUSA-N. The full InChI is InChI=1S/C25H26ClN3O6S3/c1-3-35-21(32)11-29-16-9-8-14(26)10-18(16)38-25(29)28-20(31)13-36-12-19(30)27-23-22(24(33)34-2)15-6-4-5-7-17(15)37-23/h8-10H,3-7,11-13H2,1-2H3,(H,27,30)/b28-25-.
What are the key properties of 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?
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 has a molecular weight of 596.15 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4292628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).