N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-oxobenzo[f]chromene-2-carboxamide

C29H18FN3O4S — CID 44943568

About N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-oxobenzo[f]chromene-2-carboxamide

N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-oxobenzo[f]chromene-2-carboxamide (PubChem CID 44943568) has the molecular formula C29H18FN3O4S and a molecular weight of 523.55 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-oxobenzo[f]chromene-2-carboxamide.

Molecular Properties

• Compound Name: N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-oxobenzo[f]chromene-2-carboxamide
• PubChem CID: 44943568
• Molecular Formula: C29H18FN3O4S
• Molecular Weight: 523.55 g/mol
• Exact Mass: 523.10
• IUPAC Name: N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-oxobenzo[f]chromene-2-carboxamide
• SMILES: COc1ccc(/C=N/N(C(=O)c2cc3c(ccc4ccccc43)oc2=O)c2nc3ccc(F)cc3s2)cc1
• InChI: InChI=1S/C29H18FN3O4S/c1-36-20-10-6-17(7-11-20)16-31-33(29-32-24-12-9-19(30)14-26(24)38-29)27(34)23-15-22-21-5-3-2-4-18(21)8-13-25(22)37-28(23)35/h2-16H,1H3/b31-16+
• InChIKey: CTDLIHACAUMOGS-WCMJOSRZSA-N
• XLogP: 6.38
• TPSA: 85.00 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.55
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-oxobenzo[f]chromene-2-carboxamide?

The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-oxobenzo[f]chromene-2-carboxamide (CID 44943568) is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-oxobenzo[f]chromene-2-carboxamide.

What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-oxobenzo[f]chromene-2-carboxamide?

The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-oxobenzo[f]chromene-2-carboxamide is COc1ccc(/C=N/N(C(=O)c2cc3c(ccc4ccccc43)oc2=O)c2nc3ccc(F)cc3s2)cc1.

What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-oxobenzo[f]chromene-2-carboxamide?

The InChIKey is CTDLIHACAUMOGS-WCMJOSRZSA-N. The full InChI is InChI=1S/C29H18FN3O4S/c1-36-20-10-6-17(7-11-20)16-31-33(29-32-24-12-9-19(30)14-26(24)38-29)27(34)23-15-22-21-5-3-2-4-18(21)8-13-25(22)37-28(23)35/h2-16H,1H3/b31-16+.

What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-oxobenzo[f]chromene-2-carboxamide?

N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-oxobenzo[f]chromene-2-carboxamide has a molecular weight of 523.55 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-oxobenzo[f]chromene-2-carboxamide is sourced from PubChem (CID 44943568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).