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

C23H24N4O6S3 — CID 3646298

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

methyl 2-[[2-[2-[(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3646298) has the molecular formula C23H24N4O6S3 and a molecular weight of 548.67 g/mol. Its IUPAC name is methyl 2-[[2-[2-[(3-ethyl-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: methyl 2-[[2-[2-[(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 3646298
• Molecular Formula: C23H24N4O6S3
• Molecular Weight: 548.67 g/mol
• Exact Mass: 548.09
• IUPAC Name: methyl 2-[[2-[2-[(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCn1/c(=N/C(=O)CSCC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)sc2cc([N+](=O)[O-])ccc21
• InChI: InChI=1S/C23H24N4O6S3/c1-3-26-15-9-8-13(27(31)32)10-17(15)36-23(26)25-19(29)12-34-11-18(28)24-21-20(22(30)33-2)14-6-4-5-7-16(14)35-21/h8-10H,3-7,11-12H2,1-2H3,(H,24,28)/b25-23-
• InChIKey: ZJPXMJXPBCOFJR-BZZOAKBMSA-N
• XLogP: 4.16
• TPSA: 132.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.67
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 methyl 2-[[2-[2-[(3-ethyl-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 methyl 2-[[2-[2-[(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3646298) is methyl 2-[[2-[2-[(3-ethyl-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 methyl 2-[[2-[2-[(3-ethyl-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 methyl 2-[[2-[2-[(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCn1/c(=N/C(=O)CSCC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)sc2cc([N+](=O)[O-])ccc21.

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

The InChIKey is ZJPXMJXPBCOFJR-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H24N4O6S3/c1-3-26-15-9-8-13(27(31)32)10-17(15)36-23(26)25-19(29)12-34-11-18(28)24-21-20(22(30)33-2)14-6-4-5-7-16(14)35-21/h8-10H,3-7,11-12H2,1-2H3,(H,24,28)/b25-23-.

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

methyl 2-[[2-[2-[(3-ethyl-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 548.67 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[2-[(3-ethyl-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 3646298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).