S-(methoxycarbonylamino) (2S)-2-[5-[4,8-dimethoxy-6-[2-[(2S)-3-[2-(methoxycarbonylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-2-yl]-1H-imidazol-2-yl]-1,3-thiazolidine-3-carbothioate

C37H36N8O8S5 — CID 126543170

About S-(methoxycarbonylamino) (2S)-2-[5-[4,8-dimethoxy-6-[2-[(2S)-3-[2-(methoxycarbonylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-2-yl]-1H-imidazol-2-yl]-1,3-thiazolidine-3-carbothioate

S-(methoxycarbonylamino) (2S)-2-[5-[4,8-dimethoxy-6-[2-[(2S)-3-[2-(methoxycarbonylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-2-yl]-1H-imidazol-2-yl]-1,3-thiazolidine-3-carbothioate (PubChem CID 126543170) has the molecular formula C37H36N8O8S5 and a molecular weight of 881.08 g/mol. Its IUPAC name is S-(methoxycarbonylamino) (2S)-2-[5-[4,8-dimethoxy-6-[2-[(2S)-3-[2-(methoxycarbonylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-2-yl]-1H-imidazol-2-yl]-1,3-thiazolidine-3-carbothioate.

Molecular Properties

• Compound Name: S-(methoxycarbonylamino) (2S)-2-[5-[4,8-dimethoxy-6-[2-[(2S)-3-[2-(methoxycarbonylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-2-yl]-1H-imidazol-2-yl]-1,3-thiazolidine-3-carbothioate
• PubChem CID: 126543170
• Molecular Formula: C37H36N8O8S5
• Molecular Weight: 881.08 g/mol
• Exact Mass: 880.13
• IUPAC Name: S-(methoxycarbonylamino) (2S)-2-[5-[4,8-dimethoxy-6-[2-[(2S)-3-[2-(methoxycarbonylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-2-yl]-1H-imidazol-2-yl]-1,3-thiazolidine-3-carbothioate
• SMILES: COC(=O)NSC(=O)N1CCS[C@H]1c1ncc(-c2cc3c(OC)c4sc(-c5cnc([C@@H]6SCCN6C(=O)C(NC(=O)OC)c6ccccc6)[nH]5)cc4c(OC)c3s2)[nH]1
• InChI: InChI=1S/C37H36N8O8S5/c1-50-26-19-14-23(21-16-38-30(40-21)33-44(10-12-54-33)32(46)25(42-35(47)52-3)18-8-6-5-7-9-18)56-28(19)27(51-2)20-15-24(57-29(20)26)22-17-39-31(41-22)34-45(11-13-55-34)37(49)58-43-36(48)53-4/h5-9,14-17,25,33-34H,10-13H2,1-4H3,(H,38,40)(H,39,41)(H,42,47)(H,43,48)/t25?,33-,34-/m0/s1
• InChIKey: KXRIAUUNWXWFBT-XNLRSXELSA-N
• XLogP: 7.76
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.08
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-(methoxycarbonylamino) (2S)-2-[5-[4,8-dimethoxy-6-[2-[(2S)-3-[2-(methoxycarbonylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-2-yl]-1H-imidazol-2-yl]-1,3-thiazolidine-3-carbothioate?

The IUPAC name of S-(methoxycarbonylamino) (2S)-2-[5-[4,8-dimethoxy-6-[2-[(2S)-3-[2-(methoxycarbonylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-2-yl]-1H-imidazol-2-yl]-1,3-thiazolidine-3-carbothioate (CID 126543170) is S-(methoxycarbonylamino) (2S)-2-[5-[4,8-dimethoxy-6-[2-[(2S)-3-[2-(methoxycarbonylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-2-yl]-1H-imidazol-2-yl]-1,3-thiazolidine-3-carbothioate.

What is the SMILES notation for S-(methoxycarbonylamino) (2S)-2-[5-[4,8-dimethoxy-6-[2-[(2S)-3-[2-(methoxycarbonylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-2-yl]-1H-imidazol-2-yl]-1,3-thiazolidine-3-carbothioate?

The canonical SMILES for S-(methoxycarbonylamino) (2S)-2-[5-[4,8-dimethoxy-6-[2-[(2S)-3-[2-(methoxycarbonylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-2-yl]-1H-imidazol-2-yl]-1,3-thiazolidine-3-carbothioate is COC(=O)NSC(=O)N1CCS[C@H]1c1ncc(-c2cc3c(OC)c4sc(-c5cnc([C@@H]6SCCN6C(=O)C(NC(=O)OC)c6ccccc6)[nH]5)cc4c(OC)c3s2)[nH]1.

What is the InChIKey of S-(methoxycarbonylamino) (2S)-2-[5-[4,8-dimethoxy-6-[2-[(2S)-3-[2-(methoxycarbonylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-2-yl]-1H-imidazol-2-yl]-1,3-thiazolidine-3-carbothioate?

The InChIKey is KXRIAUUNWXWFBT-XNLRSXELSA-N. The full InChI is InChI=1S/C37H36N8O8S5/c1-50-26-19-14-23(21-16-38-30(40-21)33-44(10-12-54-33)32(46)25(42-35(47)52-3)18-8-6-5-7-9-18)56-28(19)27(51-2)20-15-24(57-29(20)26)22-17-39-31(41-22)34-45(11-13-55-34)37(49)58-43-36(48)53-4/h5-9,14-17,25,33-34H,10-13H2,1-4H3,(H,38,40)(H,39,41)(H,42,47)(H,43,48)/t25?,33-,34-/m0/s1.

What are the key properties of S-(methoxycarbonylamino) (2S)-2-[5-[4,8-dimethoxy-6-[2-[(2S)-3-[2-(methoxycarbonylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-2-yl]-1H-imidazol-2-yl]-1,3-thiazolidine-3-carbothioate?

S-(methoxycarbonylamino) (2S)-2-[5-[4,8-dimethoxy-6-[2-[(2S)-3-[2-(methoxycarbonylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-2-yl]-1H-imidazol-2-yl]-1,3-thiazolidine-3-carbothioate has a molecular weight of 881.08 g/mol, XLogP of 7.76, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for S-(methoxycarbonylamino) (2S)-2-[5-[4,8-dimethoxy-6-[2-[(2S)-3-[2-(methoxycarbonylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-2-yl]-1H-imidazol-2-yl]-1,3-thiazolidine-3-carbothioate is sourced from PubChem (CID 126543170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).