[2-bromo-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] naphthalene-1-carboxylate

C27H15BrN2O3S — CID 124525498

About [2-bromo-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] naphthalene-1-carboxylate

[2-bromo-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] naphthalene-1-carboxylate (PubChem CID 124525498) has the molecular formula C27H15BrN2O3S and a molecular weight of 527.40 g/mol. Its IUPAC name is [2-bromo-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] naphthalene-1-carboxylate.

Molecular Properties

• Compound Name: [2-bromo-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] naphthalene-1-carboxylate
• PubChem CID: 124525498
• Molecular Formula: C27H15BrN2O3S
• Molecular Weight: 527.40 g/mol
• Exact Mass: 526.00
• IUPAC Name: [2-bromo-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] naphthalene-1-carboxylate
• SMILES: O=C(Oc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1Br)c1cccc2ccccc12
• InChI: InChI=1S/C27H15BrN2O3S/c28-20-14-16(15-24-25(31)30-22-11-4-3-10-21(22)29-27(30)34-24)12-13-23(20)33-26(32)19-9-5-7-17-6-1-2-8-18(17)19/h1-15H/b24-15-
• InChIKey: BFMYFHLPHZMOSJ-IWIPYMOSSA-N
• XLogP: 5.59
• TPSA: 60.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.40
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] naphthalene-1-carboxylate?

The IUPAC name of [2-bromo-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] naphthalene-1-carboxylate (CID 124525498) is [2-bromo-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] naphthalene-1-carboxylate.

What is the SMILES notation for [2-bromo-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] naphthalene-1-carboxylate?

The canonical SMILES for [2-bromo-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] naphthalene-1-carboxylate is O=C(Oc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1Br)c1cccc2ccccc12.

What is the InChIKey of [2-bromo-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] naphthalene-1-carboxylate?

The InChIKey is BFMYFHLPHZMOSJ-IWIPYMOSSA-N. The full InChI is InChI=1S/C27H15BrN2O3S/c28-20-14-16(15-24-25(31)30-22-11-4-3-10-21(22)29-27(30)34-24)12-13-23(20)33-26(32)19-9-5-7-17-6-1-2-8-18(17)19/h1-15H/b24-15-.

What are the key properties of [2-bromo-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] naphthalene-1-carboxylate?

[2-bromo-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] naphthalene-1-carboxylate has a molecular weight of 527.40 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-bromo-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] naphthalene-1-carboxylate is sourced from PubChem (CID 124525498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).