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

C24H26ClN3O8S3 — CID 4219638

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

diethyl 5-[[2-[2-[(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 4219638) has the molecular formula C24H26ClN3O8S3 and a molecular weight of 616.14 g/mol. Its IUPAC name is diethyl 5-[[2-[2-[(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 5-[[2-[2-[(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 4219638
• Molecular Formula: C24H26ClN3O8S3
• Molecular Weight: 616.14 g/mol
• Exact Mass: 615.06
• IUPAC Name: diethyl 5-[[2-[2-[(6-chloro-3-ethyl-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(Cl)ccc3n2CC)c(C(=O)OCC)c1C
• InChI: InChI=1S/C24H26ClN3O8S3/c1-5-28-15-9-8-14(25)10-16(15)37-24(28)27-18(30)12-39(33,34)11-17(29)26-21-19(22(31)35-6-2)13(4)20(38-21)23(32)36-7-3/h8-10H,5-7,11-12H2,1-4H3,(H,26,29)/b27-24-
• InChIKey: YRYQTXMNTMVWJK-PNHLSOANSA-N
• XLogP: 3.58
• TPSA: 150.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.14
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of diethyl 5-[[2-[2-[(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 4219638) is diethyl 5-[[2-[2-[(6-chloro-3-ethyl-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-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The canonical SMILES for diethyl 5-[[2-[2-[(6-chloro-3-ethyl-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(Cl)ccc3n2CC)c(C(=O)OCC)c1C.

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

The InChIKey is YRYQTXMNTMVWJK-PNHLSOANSA-N. The full InChI is InChI=1S/C24H26ClN3O8S3/c1-5-28-15-9-8-14(25)10-16(15)37-24(28)27-18(30)12-39(33,34)11-17(29)26-21-19(22(31)35-6-2)13(4)20(38-21)23(32)36-7-3/h8-10H,5-7,11-12H2,1-4H3,(H,26,29)/b27-24-.

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

diethyl 5-[[2-[2-[(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 616.14 g/mol, XLogP of 3.58, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 5-[[2-[2-[(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 4219638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).