3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-[(7-nitro-9H-fluoren-2-yl)imino]-1,3-thiazolidin-4-one

C29H26N4O3S2 — CID 3824391

About 3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-[(7-nitro-9H-fluoren-2-yl)imino]-1,3-thiazolidin-4-one

3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-[(7-nitro-9H-fluoren-2-yl)imino]-1,3-thiazolidin-4-one (PubChem CID 3824391) has the molecular formula C29H26N4O3S2 and a molecular weight of 542.69 g/mol. Its IUPAC name is 3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-[(7-nitro-9H-fluoren-2-yl)imino]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-[(7-nitro-9H-fluoren-2-yl)imino]-1,3-thiazolidin-4-one
• PubChem CID: 3824391
• Molecular Formula: C29H26N4O3S2
• Molecular Weight: 542.69 g/mol
• Exact Mass: 542.14
• IUPAC Name: 3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-[(7-nitro-9H-fluoren-2-yl)imino]-1,3-thiazolidin-4-one
• SMILES: CCCCN1C(=O)C(=C2Sc3ccccc3N2CC)S/C1=N/c1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2
• InChI: InChI=1S/C29H26N4O3S2/c1-3-5-14-32-27(34)26(28-31(4-2)24-8-6-7-9-25(24)37-28)38-29(32)30-20-10-12-22-18(16-20)15-19-17-21(33(35)36)11-13-23(19)22/h6-13,16-17H,3-5,14-15H2,1-2H3/b28-26?,30-29+
• InChIKey: RWKAPPLWDIAOAE-KEGRMWRSSA-N
• XLogP: 7.33
• TPSA: 79.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.69
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-[(7-nitro-9H-fluoren-2-yl)imino]-1,3-thiazolidin-4-one?

The IUPAC name of 3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-[(7-nitro-9H-fluoren-2-yl)imino]-1,3-thiazolidin-4-one (CID 3824391) is 3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-[(7-nitro-9H-fluoren-2-yl)imino]-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-[(7-nitro-9H-fluoren-2-yl)imino]-1,3-thiazolidin-4-one?

The canonical SMILES for 3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-[(7-nitro-9H-fluoren-2-yl)imino]-1,3-thiazolidin-4-one is CCCCN1C(=O)C(=C2Sc3ccccc3N2CC)S/C1=N/c1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2.

What is the InChIKey of 3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-[(7-nitro-9H-fluoren-2-yl)imino]-1,3-thiazolidin-4-one?

The InChIKey is RWKAPPLWDIAOAE-KEGRMWRSSA-N. The full InChI is InChI=1S/C29H26N4O3S2/c1-3-5-14-32-27(34)26(28-31(4-2)24-8-6-7-9-25(24)37-28)38-29(32)30-20-10-12-22-18(16-20)15-19-17-21(33(35)36)11-13-23(19)22/h6-13,16-17H,3-5,14-15H2,1-2H3/b28-26?,30-29+.

What are the key properties of 3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-[(7-nitro-9H-fluoren-2-yl)imino]-1,3-thiazolidin-4-one?

3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-[(7-nitro-9H-fluoren-2-yl)imino]-1,3-thiazolidin-4-one has a molecular weight of 542.69 g/mol, XLogP of 7.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-[(7-nitro-9H-fluoren-2-yl)imino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 3824391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).