N-[(E)-(4-bromophenyl)methylideneamino]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide

C27H24BrFN4O4S2 — CID 44942816

About N-[(E)-(4-bromophenyl)methylideneamino]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide

N-[(E)-(4-bromophenyl)methylideneamino]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 44942816) has the molecular formula C27H24BrFN4O4S2 and a molecular weight of 631.55 g/mol. Its IUPAC name is N-[(E)-(4-bromophenyl)methylideneamino]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[(E)-(4-bromophenyl)methylideneamino]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 44942816
• Molecular Formula: C27H24BrFN4O4S2
• Molecular Weight: 631.55 g/mol
• Exact Mass: 630.04
• IUPAC Name: N-[(E)-(4-bromophenyl)methylideneamino]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
• SMILES: CC1CN(S(=O)(=O)c2ccc(C(=O)N(/N=C/c3ccc(Br)cc3)c3nc4ccc(F)cc4s3)cc2)CC(C)O1
• InChI: InChI=1S/C27H24BrFN4O4S2/c1-17-15-32(16-18(2)37-17)39(35,36)23-10-5-20(6-11-23)26(34)33(30-14-19-3-7-21(28)8-4-19)27-31-24-12-9-22(29)13-25(24)38-27/h3-14,17-18H,15-16H2,1-2H3/b30-14+
• InChIKey: PSWZRYWFZQXJRF-AMVVHIIESA-N
• XLogP: 5.68
• TPSA: 92.17 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.55
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide (CID 44942816) is N-[(E)-(4-bromophenyl)methylideneamino]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for N-[(E)-(4-bromophenyl)methylideneamino]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for N-[(E)-(4-bromophenyl)methylideneamino]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide is CC1CN(S(=O)(=O)c2ccc(C(=O)N(/N=C/c3ccc(Br)cc3)c3nc4ccc(F)cc4s3)cc2)CC(C)O1.

What is the InChIKey of N-[(E)-(4-bromophenyl)methylideneamino]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is PSWZRYWFZQXJRF-AMVVHIIESA-N. The full InChI is InChI=1S/C27H24BrFN4O4S2/c1-17-15-32(16-18(2)37-17)39(35,36)23-10-5-20(6-11-23)26(34)33(30-14-19-3-7-21(28)8-4-19)27-31-24-12-9-22(29)13-25(24)38-27/h3-14,17-18H,15-16H2,1-2H3/b30-14+.

What are the key properties of N-[(E)-(4-bromophenyl)methylideneamino]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide?

N-[(E)-(4-bromophenyl)methylideneamino]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 631.55 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(4-bromophenyl)methylideneamino]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 44942816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).