2-[[(5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]anthracene-9,10-dione

C30H23N3O4S2 — CID 3098333

About 2-[[(5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]anthracene-9,10-dione

2-[[(5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]anthracene-9,10-dione (PubChem CID 3098333) has the molecular formula C30H23N3O4S2 and a molecular weight of 553.67 g/mol. Its IUPAC name is 2-[[(5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]anthracene-9,10-dione.

Molecular Properties

• Compound Name: 2-[[(5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]anthracene-9,10-dione
• PubChem CID: 3098333
• Molecular Formula: C30H23N3O4S2
• Molecular Weight: 553.67 g/mol
• Exact Mass: 553.11
• IUPAC Name: 2-[[(5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]anthracene-9,10-dione
• SMILES: C=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N\c1ccc2c(c1)C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C30H23N3O4S2/c1-4-14-33-28(36)27(29-32(5-2)23-16-18(37-3)11-13-24(23)38-29)39-30(33)31-17-10-12-21-22(15-17)26(35)20-9-7-6-8-19(20)25(21)34/h4,6-13,15-16H,1,5,14H2,2-3H3/b29-27-,31-30-
• InChIKey: ASVPFGLUUUBAPY-XTUVAWEBSA-N
• XLogP: 6.02
• TPSA: 79.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.67
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]anthracene-9,10-dione?

The IUPAC name of 2-[[(5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]anthracene-9,10-dione (CID 3098333) is 2-[[(5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]anthracene-9,10-dione.

What is the SMILES notation for 2-[[(5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]anthracene-9,10-dione?

The canonical SMILES for 2-[[(5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]anthracene-9,10-dione is C=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N\c1ccc2c(c1)C(=O)c1ccccc1C2=O.

What is the InChIKey of 2-[[(5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]anthracene-9,10-dione?

The InChIKey is ASVPFGLUUUBAPY-XTUVAWEBSA-N. The full InChI is InChI=1S/C30H23N3O4S2/c1-4-14-33-28(36)27(29-32(5-2)23-16-18(37-3)11-13-24(23)38-29)39-30(33)31-17-10-12-21-22(15-17)26(35)20-9-7-6-8-19(20)25(21)34/h4,6-13,15-16H,1,5,14H2,2-3H3/b29-27-,31-30-.

What are the key properties of 2-[[(5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]anthracene-9,10-dione?

2-[[(5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]anthracene-9,10-dione has a molecular weight of 553.67 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]anthracene-9,10-dione is sourced from PubChem (CID 3098333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).