ethyl 2-[[2-[2-[[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C26H30N4O7S3 — CID 4258887

About ethyl 2-[[2-[2-[[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

ethyl 2-[[2-[2-[[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 4258887) has the molecular formula C26H30N4O7S3 and a molecular weight of 606.75 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]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-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]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• PubChem CID: 4258887
• Molecular Formula: C26H30N4O7S3
• Molecular Weight: 606.75 g/mol
• Exact Mass: 606.13
• IUPAC Name: ethyl 2-[[2-[2-[[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CSCC(=O)/N=c2\sc3cc([N+](=O)[O-])ccc3n2CCOC)sc2c1CCCCC2
• InChI: InChI=1S/C26H30N4O7S3/c1-3-37-25(33)23-17-7-5-4-6-8-19(17)39-24(23)27-21(31)14-38-15-22(32)28-26-29(11-12-36-2)18-10-9-16(30(34)35)13-20(18)40-26/h9-10,13H,3-8,11-12,14-15H2,1-2H3,(H,27,31)/b28-26-
• InChIKey: LLZXSZNJSZMEMV-SGEDCAFJSA-N
• XLogP: 4.56
• TPSA: 142.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.75
LogP ≤ 5	4.56
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]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-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]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 4258887) is ethyl 2-[[2-[2-[[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-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]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-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]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSCC(=O)/N=c2\sc3cc([N+](=O)[O-])ccc3n2CCOC)sc2c1CCCCC2.

What is the InChIKey of ethyl 2-[[2-[2-[[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The InChIKey is LLZXSZNJSZMEMV-SGEDCAFJSA-N. The full InChI is InChI=1S/C26H30N4O7S3/c1-3-37-25(33)23-17-7-5-4-6-8-19(17)39-24(23)27-21(31)14-38-15-22(32)28-26-29(11-12-36-2)18-10-9-16(30(34)35)13-20(18)40-26/h9-10,13H,3-8,11-12,14-15H2,1-2H3,(H,27,31)/b28-26-.

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]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

ethyl 2-[[2-[2-[[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 606.75 g/mol, XLogP of 4.56, 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]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4258887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).