[(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] 1,3-benzothiazole-6-carboxylate

C20H13N3O3S2 — CID 7531970

About [(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] 1,3-benzothiazole-6-carboxylate

[(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] 1,3-benzothiazole-6-carboxylate (PubChem CID 7531970) has the molecular formula C20H13N3O3S2 and a molecular weight of 407.48 g/mol. Its IUPAC name is [(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: [(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] 1,3-benzothiazole-6-carboxylate
• PubChem CID: 7531970
• Molecular Formula: C20H13N3O3S2
• Molecular Weight: 407.48 g/mol
• Exact Mass: 407.04
• IUPAC Name: [(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] 1,3-benzothiazole-6-carboxylate
• SMILES: CN1/C(=C(\C#N)C(=O)COC(=O)c2ccc3ncsc3c2)Sc2ccccc21
• InChI: InChI=1S/C20H13N3O3S2/c1-23-15-4-2-3-5-17(15)28-19(23)13(9-21)16(24)10-26-20(25)12-6-7-14-18(8-12)27-11-22-14/h2-8,11H,10H2,1H3/b19-13-
• InChIKey: KBCWJFMDTOHCAJ-UYRXBGFRSA-N
• XLogP: 4.00
• TPSA: 83.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.48
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] 1,3-benzothiazole-6-carboxylate?

The IUPAC name of [(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] 1,3-benzothiazole-6-carboxylate (CID 7531970) is [(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] 1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for [(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] 1,3-benzothiazole-6-carboxylate?

The canonical SMILES for [(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] 1,3-benzothiazole-6-carboxylate is CN1/C(=C(\C#N)C(=O)COC(=O)c2ccc3ncsc3c2)Sc2ccccc21.

What is the InChIKey of [(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] 1,3-benzothiazole-6-carboxylate?

The InChIKey is KBCWJFMDTOHCAJ-UYRXBGFRSA-N. The full InChI is InChI=1S/C20H13N3O3S2/c1-23-15-4-2-3-5-17(15)28-19(23)13(9-21)16(24)10-26-20(25)12-6-7-14-18(8-12)27-11-22-14/h2-8,11H,10H2,1H3/b19-13-.

What are the key properties of [(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] 1,3-benzothiazole-6-carboxylate?

[(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 407.48 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 7531970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).