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

C21H20N4O6S3 — CID 5103309

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

methyl 2-[[2-[2-[(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 5103309) has the molecular formula C21H20N4O6S3 and a molecular weight of 520.61 g/mol. Its IUPAC name is methyl 2-[[2-[2-[(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[2-[(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 5103309
• Molecular Formula: C21H20N4O6S3
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.05
• IUPAC Name: methyl 2-[[2-[2-[(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)CSCC(=O)/N=c2\sc3cc([N+](=O)[O-])ccc3n2C)sc2c1CCC2
• InChI: InChI=1S/C21H20N4O6S3/c1-24-13-7-6-11(25(29)30)8-15(13)34-21(24)23-17(27)10-32-9-16(26)22-19-18(20(28)31-2)12-4-3-5-14(12)33-19/h6-8H,3-5,9-10H2,1-2H3,(H,22,26)/b23-21-
• InChIKey: CLJLPRFMRJQCMP-LNVKXUELSA-N
• XLogP: 3.28
• TPSA: 132.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	3.28
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-methyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[2-[(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 5103309) is methyl 2-[[2-[2-[(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[[2-[2-[(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSCC(=O)/N=c2\sc3cc([N+](=O)[O-])ccc3n2C)sc2c1CCC2.

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

The InChIKey is CLJLPRFMRJQCMP-LNVKXUELSA-N. The full InChI is InChI=1S/C21H20N4O6S3/c1-24-13-7-6-11(25(29)30)8-15(13)34-21(24)23-17(27)10-32-9-16(26)22-19-18(20(28)31-2)12-4-3-5-14(12)33-19/h6-8H,3-5,9-10H2,1-2H3,(H,22,26)/b23-21-.

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

methyl 2-[[2-[2-[(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 520.61 g/mol, XLogP of 3.28, 7 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-methyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 5103309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).