(11S,14Z)-14-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-11-(4-bromophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C27H17Br2N3O4S — CID 124597258

About (11S,14Z)-14-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-11-(4-bromophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

(11S,14Z)-14-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-11-(4-bromophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 124597258) has the molecular formula C27H17Br2N3O4S and a molecular weight of 639.33 g/mol. Its IUPAC name is (11S,14Z)-14-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-11-(4-bromophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

Molecular Properties

• Compound Name: (11S,14Z)-14-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-11-(4-bromophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• PubChem CID: 124597258
• Molecular Formula: C27H17Br2N3O4S
• Molecular Weight: 639.33 g/mol
• Exact Mass: 636.93
• IUPAC Name: (11S,14Z)-14-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-11-(4-bromophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: O=c1/c(=C/c2cc([N+](=O)[O-])cc(Br)c2O)sc2n1[C@@H](c1ccc(Br)cc1)C1=C(N=2)c2ccccc2CC1
• InChI: InChI=1S/C27H17Br2N3O4S/c28-17-8-5-15(6-9-17)24-20-10-7-14-3-1-2-4-19(14)23(20)30-27-31(24)26(34)22(37-27)12-16-11-18(32(35)36)13-21(29)25(16)33/h1-6,8-9,11-13,24,33H,7,10H2/b22-12-/t24-/m0/s1
• InChIKey: BYUIOKMRXAPUFT-IZBTWGKQSA-N
• XLogP: 5.46
• TPSA: 97.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.33
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 (11S,14Z)-14-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-11-(4-bromophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The IUPAC name of (11S,14Z)-14-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-11-(4-bromophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 124597258) is (11S,14Z)-14-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-11-(4-bromophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

What is the SMILES notation for (11S,14Z)-14-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-11-(4-bromophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The canonical SMILES for (11S,14Z)-14-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-11-(4-bromophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is O=c1/c(=C/c2cc([N+](=O)[O-])cc(Br)c2O)sc2n1[C@@H](c1ccc(Br)cc1)C1=C(N=2)c2ccccc2CC1.

What is the InChIKey of (11S,14Z)-14-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-11-(4-bromophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The InChIKey is BYUIOKMRXAPUFT-IZBTWGKQSA-N. The full InChI is InChI=1S/C27H17Br2N3O4S/c28-17-8-5-15(6-9-17)24-20-10-7-14-3-1-2-4-19(14)23(20)30-27-31(24)26(34)22(37-27)12-16-11-18(32(35)36)13-21(29)25(16)33/h1-6,8-9,11-13,24,33H,7,10H2/b22-12-/t24-/m0/s1.

What are the key properties of (11S,14Z)-14-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-11-(4-bromophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

(11S,14Z)-14-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-11-(4-bromophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one has a molecular weight of 639.33 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,14Z)-14-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-11-(4-bromophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is sourced from PubChem (CID 124597258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).