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

C23H22N4O6S3 — CID 4047592

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

methyl 2-[[2-[2-[(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 4047592) has the molecular formula C23H22N4O6S3 and a molecular weight of 546.65 g/mol. Its IUPAC name is methyl 2-[[2-[2-[(6-nitro-3-prop-2-enyl-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-[(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 4047592
• Molecular Formula: C23H22N4O6S3
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.07
• IUPAC Name: methyl 2-[[2-[2-[(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• SMILES: C=CCn1/c(=N/C(=O)CSCC(=O)Nc2sc3c(c2C(=O)OC)CCC3)sc2cc([N+](=O)[O-])ccc21
• InChI: InChI=1S/C23H22N4O6S3/c1-3-9-26-15-8-7-13(27(31)32)10-17(15)36-23(26)25-19(29)12-34-11-18(28)24-21-20(22(30)33-2)14-5-4-6-16(14)35-21/h3,7-8,10H,1,4-6,9,11-12H2,2H3,(H,24,28)/b25-23-
• InChIKey: CJWZSDGYNMGYCO-BZZOAKBMSA-N
• XLogP: 3.93
• TPSA: 132.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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 methyl 2-[[2-[2-[(6-nitro-3-prop-2-enyl-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-[(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 4047592) is methyl 2-[[2-[2-[(6-nitro-3-prop-2-enyl-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-[(6-nitro-3-prop-2-enyl-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-[(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is C=CCn1/c(=N/C(=O)CSCC(=O)Nc2sc3c(c2C(=O)OC)CCC3)sc2cc([N+](=O)[O-])ccc21.

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

The InChIKey is CJWZSDGYNMGYCO-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H22N4O6S3/c1-3-9-26-15-8-7-13(27(31)32)10-17(15)36-23(26)25-19(29)12-34-11-18(28)24-21-20(22(30)33-2)14-5-4-6-16(14)35-21/h3,7-8,10H,1,4-6,9,11-12H2,2H3,(H,24,28)/b25-23-.

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

methyl 2-[[2-[2-[(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 546.65 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[2-[(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4047592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).