[(2E)-2-[3-benzyl-2-[3-cyano-4-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-5-yl] N-ethylcarbamate

C30H28N6O3S2 — CID 10175267

About [(2E)-2-[3-benzyl-2-[3-cyano-4-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-5-yl] N-ethylcarbamate

[(2E)-2-[3-benzyl-2-[3-cyano-4-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-5-yl] N-ethylcarbamate (PubChem CID 10175267) has the molecular formula C30H28N6O3S2 and a molecular weight of 584.73 g/mol. Its IUPAC name is [(2E)-2-[3-benzyl-2-[3-cyano-4-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-5-yl] N-ethylcarbamate.

Molecular Properties

• Compound Name: [(2E)-2-[3-benzyl-2-[3-cyano-4-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-5-yl] N-ethylcarbamate
• PubChem CID: 10175267
• Molecular Formula: C30H28N6O3S2
• Molecular Weight: 584.73 g/mol
• Exact Mass: 584.17
• IUPAC Name: [(2E)-2-[3-benzyl-2-[3-cyano-4-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-5-yl] N-ethylcarbamate
• SMILES: CCNC(=O)Oc1ccc2c(c1)N(C)/C(=C1\S/C(=N\c3ccc(NCC)c(C#N)c3)N(Cc3ccccc3)C1=O)S2
• InChI: InChI=1S/C30H28N6O3S2/c1-4-32-23-13-11-21(15-20(23)17-31)34-29-36(18-19-9-7-6-8-10-19)27(37)26(41-29)28-35(3)24-16-22(12-14-25(24)40-28)39-30(38)33-5-2/h6-16,32H,4-5,18H2,1-3H3,(H,33,38)/b28-26+,34-29-
• InChIKey: LWXBONXKGIUEDV-WAXBBEFYSA-N
• XLogP: 6.27
• TPSA: 110.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.73
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[3-benzyl-2-[3-cyano-4-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-5-yl] N-ethylcarbamate?

The IUPAC name of [(2E)-2-[3-benzyl-2-[3-cyano-4-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-5-yl] N-ethylcarbamate (CID 10175267) is [(2E)-2-[3-benzyl-2-[3-cyano-4-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-5-yl] N-ethylcarbamate.

What is the SMILES notation for [(2E)-2-[3-benzyl-2-[3-cyano-4-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-5-yl] N-ethylcarbamate?

The canonical SMILES for [(2E)-2-[3-benzyl-2-[3-cyano-4-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-5-yl] N-ethylcarbamate is CCNC(=O)Oc1ccc2c(c1)N(C)/C(=C1\S/C(=N\c3ccc(NCC)c(C#N)c3)N(Cc3ccccc3)C1=O)S2.

What is the InChIKey of [(2E)-2-[3-benzyl-2-[3-cyano-4-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-5-yl] N-ethylcarbamate?

The InChIKey is LWXBONXKGIUEDV-WAXBBEFYSA-N. The full InChI is InChI=1S/C30H28N6O3S2/c1-4-32-23-13-11-21(15-20(23)17-31)34-29-36(18-19-9-7-6-8-10-19)27(37)26(41-29)28-35(3)24-16-22(12-14-25(24)40-28)39-30(38)33-5-2/h6-16,32H,4-5,18H2,1-3H3,(H,33,38)/b28-26+,34-29-.

What are the key properties of [(2E)-2-[3-benzyl-2-[3-cyano-4-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-5-yl] N-ethylcarbamate?

[(2E)-2-[3-benzyl-2-[3-cyano-4-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-5-yl] N-ethylcarbamate has a molecular weight of 584.73 g/mol, XLogP of 6.27, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E)-2-[3-benzyl-2-[3-cyano-4-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-5-yl] N-ethylcarbamate is sourced from PubChem (CID 10175267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).