diethyl 5-[[2-[2-[[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C26H31N3O10S3 — CID 5172667

About diethyl 5-[[2-[2-[[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[2-[2-[[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 5172667) has the molecular formula C26H31N3O10S3 and a molecular weight of 641.75 g/mol. Its IUPAC name is diethyl 5-[[2-[2-[[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 5-[[2-[2-[[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 5172667
• Molecular Formula: C26H31N3O10S3
• Molecular Weight: 641.75 g/mol
• Exact Mass: 641.12
• IUPAC Name: diethyl 5-[[2-[2-[[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)CS(=O)(=O)CC(=O)/N=c2\sc3cc(OC)ccc3n2CCOC)c(C(=O)OCC)c1C
• InChI: InChI=1S/C26H31N3O10S3/c1-6-38-24(32)21-15(3)22(25(33)39-7-2)41-23(21)27-19(30)13-42(34,35)14-20(31)28-26-29(10-11-36-4)17-9-8-16(37-5)12-18(17)40-26/h8-9,12H,6-7,10-11,13-14H2,1-5H3,(H,27,30)/b28-26-
• InChIKey: FPUCDJFYPNNKDT-SGEDCAFJSA-N
• XLogP: 2.56
• TPSA: 168.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.75
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[2-[2-[[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The IUPAC name of diethyl 5-[[2-[2-[[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 5172667) is diethyl 5-[[2-[2-[[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

What is the SMILES notation for diethyl 5-[[2-[2-[[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The canonical SMILES for diethyl 5-[[2-[2-[[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)CS(=O)(=O)CC(=O)/N=c2\sc3cc(OC)ccc3n2CCOC)c(C(=O)OCC)c1C.

What is the InChIKey of diethyl 5-[[2-[2-[[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The InChIKey is FPUCDJFYPNNKDT-SGEDCAFJSA-N. The full InChI is InChI=1S/C26H31N3O10S3/c1-6-38-24(32)21-15(3)22(25(33)39-7-2)41-23(21)27-19(30)13-42(34,35)14-20(31)28-26-29(10-11-36-4)17-9-8-16(37-5)12-18(17)40-26/h8-9,12H,6-7,10-11,13-14H2,1-5H3,(H,27,30)/b28-26-.

What are the key properties of diethyl 5-[[2-[2-[[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

diethyl 5-[[2-[2-[[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 641.75 g/mol, XLogP of 2.56, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 5-[[2-[2-[[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 5172667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).