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

C27H32N4O7S3 — CID 4056814

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

ethyl 2-[[2-[2-[[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4056814) has the molecular formula C27H32N4O7S3 and a molecular weight of 620.78 g/mol. Its IUPAC name is ethyl 2-[[2-[2-[[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[2-[[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 4056814
• Molecular Formula: C27H32N4O7S3
• Molecular Weight: 620.78 g/mol
• Exact Mass: 620.14
• IUPAC Name: ethyl 2-[[2-[2-[[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOCCn1/c(=N/C(=O)CSCC(=O)Nc2sc3c(c2C(=O)OCC)CCC(C)C3)sc2cc([N+](=O)[O-])ccc21
• InChI: InChI=1S/C27H32N4O7S3/c1-4-37-11-10-30-19-9-7-17(31(35)36)13-21(19)41-27(30)29-23(33)15-39-14-22(32)28-25-24(26(34)38-5-2)18-8-6-16(3)12-20(18)40-25/h7,9,13,16H,4-6,8,10-12,14-15H2,1-3H3,(H,28,32)/b29-27-
• InChIKey: AJKYHLSMJHLHOW-OHYPFYFLSA-N
• XLogP: 4.81
• TPSA: 142.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.78
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-[[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[2-[[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4056814) is ethyl 2-[[2-[2-[[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[2-[[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-[2-[[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOCCn1/c(=N/C(=O)CSCC(=O)Nc2sc3c(c2C(=O)OCC)CCC(C)C3)sc2cc([N+](=O)[O-])ccc21.

What is the InChIKey of ethyl 2-[[2-[2-[[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is AJKYHLSMJHLHOW-OHYPFYFLSA-N. The full InChI is InChI=1S/C27H32N4O7S3/c1-4-37-11-10-30-19-9-7-17(31(35)36)13-21(19)41-27(30)29-23(33)15-39-14-22(32)28-25-24(26(34)38-5-2)18-8-6-16(3)12-20(18)40-25/h7,9,13,16H,4-6,8,10-12,14-15H2,1-3H3,(H,28,32)/b29-27-.

What are the key properties of ethyl 2-[[2-[2-[[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[2-[2-[[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 620.78 g/mol, XLogP of 4.81, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[2-[[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4056814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).