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

C25H28N4O7S3 — CID 4184800

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

ethyl 2-[[2-[2-[[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4184800) has the molecular formula C25H28N4O7S3 and a molecular weight of 592.72 g/mol. Its IUPAC name is ethyl 2-[[2-[2-[[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[2-[[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 4184800
• Molecular Formula: C25H28N4O7S3
• Molecular Weight: 592.72 g/mol
• Exact Mass: 592.11
• IUPAC Name: ethyl 2-[[2-[2-[[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CSCC(=O)/N=c2\sc3cc([N+](=O)[O-])ccc3n2CCOC)sc2c1CCCC2
• InChI: InChI=1S/C25H28N4O7S3/c1-3-36-24(32)22-16-6-4-5-7-18(16)38-23(22)26-20(30)13-37-14-21(31)27-25-28(10-11-35-2)17-9-8-15(29(33)34)12-19(17)39-25/h8-9,12H,3-7,10-11,13-14H2,1-2H3,(H,26,30)/b27-25-
• InChIKey: BFYJZBQAJYTGBG-RFBIWTDZSA-N
• XLogP: 4.17
• TPSA: 142.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.72
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[2-[[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4184800) is ethyl 2-[[2-[2-[[3-(2-methoxyethyl)-6-nitro-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 ethyl 2-[[2-[2-[[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-[2-[[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSCC(=O)/N=c2\sc3cc([N+](=O)[O-])ccc3n2CCOC)sc2c1CCCC2.

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

The InChIKey is BFYJZBQAJYTGBG-RFBIWTDZSA-N. The full InChI is InChI=1S/C25H28N4O7S3/c1-3-36-24(32)22-16-6-4-5-7-18(16)38-23(22)26-20(30)13-37-14-21(31)27-25-28(10-11-35-2)17-9-8-15(29(33)34)12-19(17)39-25/h8-9,12H,3-7,10-11,13-14H2,1-2H3,(H,26,30)/b27-25-.

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

ethyl 2-[[2-[2-[[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 592.72 g/mol, XLogP of 4.17, 11 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-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4184800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).