ethyl 2-[[2-[2-[[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C25H29N3O7S3 — CID 5050556

About ethyl 2-[[2-[2-[[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[[2-[2-[[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 5050556) has the molecular formula C25H29N3O7S3 and a molecular weight of 579.72 g/mol. Its IUPAC name is ethyl 2-[[2-[2-[[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[2-[[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 5050556
• Molecular Formula: C25H29N3O7S3
• Molecular Weight: 579.72 g/mol
• Exact Mass: 579.12
• IUPAC Name: ethyl 2-[[2-[2-[[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CS(=O)(=O)CC(=O)/N=c2\sc3cc(C)ccc3n2CCOC)sc2c1CCC2
• InChI: InChI=1S/C25H29N3O7S3/c1-4-35-24(31)22-16-6-5-7-18(16)36-23(22)26-20(29)13-38(32,33)14-21(30)27-25-28(10-11-34-3)17-9-8-15(2)12-19(17)37-25/h8-9,12H,4-7,10-11,13-14H2,1-3H3,(H,26,29)/b27-25-
• InChIKey: VBCKFERRLQHXBS-RFBIWTDZSA-N
• XLogP: 2.87
• TPSA: 133.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.72
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-[[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[2-[[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 5050556) is ethyl 2-[[2-[2-[[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[2-[[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-[2-[[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CS(=O)(=O)CC(=O)/N=c2\sc3cc(C)ccc3n2CCOC)sc2c1CCC2.

What is the InChIKey of ethyl 2-[[2-[2-[[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The InChIKey is VBCKFERRLQHXBS-RFBIWTDZSA-N. The full InChI is InChI=1S/C25H29N3O7S3/c1-4-35-24(31)22-16-6-5-7-18(16)36-23(22)26-20(29)13-38(32,33)14-21(30)27-25-28(10-11-34-3)17-9-8-15(2)12-19(17)37-25/h8-9,12H,4-7,10-11,13-14H2,1-3H3,(H,26,29)/b27-25-.

What are the key properties of ethyl 2-[[2-[2-[[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

ethyl 2-[[2-[2-[[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 579.72 g/mol, XLogP of 2.87, 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-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 5050556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).