4-[[11-(2,4-dichlorophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]benzoic acid

C28H18Cl2N2O3S — CID 5071553

About 4-[[11-(2,4-dichlorophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]benzoic acid

4-[[11-(2,4-dichlorophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]benzoic acid (PubChem CID 5071553) has the molecular formula C28H18Cl2N2O3S and a molecular weight of 533.44 g/mol. Its IUPAC name is 4-[[11-(2,4-dichlorophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[11-(2,4-dichlorophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]benzoic acid
• PubChem CID: 5071553
• Molecular Formula: C28H18Cl2N2O3S
• Molecular Weight: 533.44 g/mol
• Exact Mass: 532.04
• IUPAC Name: 4-[[11-(2,4-dichlorophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]benzoic acid
• SMILES: O=C(O)c1ccc(C=c2sc3n(c2=O)C(c2ccc(Cl)cc2Cl)C2=C(N=3)c3ccccc3CC2)cc1
• InChI: InChI=1S/C28H18Cl2N2O3S/c29-18-10-12-20(22(30)14-18)25-21-11-9-16-3-1-2-4-19(16)24(21)31-28-32(25)26(33)23(36-28)13-15-5-7-17(8-6-15)27(34)35/h1-8,10,12-14,25H,9,11H2,(H,34,35)
• InChIKey: KLCCDGIBXWHVCE-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 71.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.44
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[11-(2,4-dichlorophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]benzoic acid?

The IUPAC name of 4-[[11-(2,4-dichlorophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]benzoic acid (CID 5071553) is 4-[[11-(2,4-dichlorophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]benzoic acid.

What is the SMILES notation for 4-[[11-(2,4-dichlorophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]benzoic acid?

The canonical SMILES for 4-[[11-(2,4-dichlorophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]benzoic acid is O=C(O)c1ccc(C=c2sc3n(c2=O)C(c2ccc(Cl)cc2Cl)C2=C(N=3)c3ccccc3CC2)cc1.

What is the InChIKey of 4-[[11-(2,4-dichlorophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]benzoic acid?

The InChIKey is KLCCDGIBXWHVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Cl2N2O3S/c29-18-10-12-20(22(30)14-18)25-21-11-9-16-3-1-2-4-19(16)24(21)31-28-32(25)26(33)23(36-28)13-15-5-7-17(8-6-15)27(34)35/h1-8,10,12-14,25H,9,11H2,(H,34,35).

What are the key properties of 4-[[11-(2,4-dichlorophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]benzoic acid?

4-[[11-(2,4-dichlorophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]benzoic acid has a molecular weight of 533.44 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[11-(2,4-dichlorophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]benzoic acid is sourced from PubChem (CID 5071553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).