11-(4-chlorophenyl)-14-[(4-hydroxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C27H19ClN2O2S — CID 3501212

About 11-(4-chlorophenyl)-14-[(4-hydroxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

11-(4-chlorophenyl)-14-[(4-hydroxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 3501212) has the molecular formula C27H19ClN2O2S and a molecular weight of 470.98 g/mol. Its IUPAC name is 11-(4-chlorophenyl)-14-[(4-hydroxyphenyl)methylidene]-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: 11-(4-chlorophenyl)-14-[(4-hydroxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• PubChem CID: 3501212
• Molecular Formula: C27H19ClN2O2S
• Molecular Weight: 470.98 g/mol
• Exact Mass: 470.09
• IUPAC Name: 11-(4-chlorophenyl)-14-[(4-hydroxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: O=c1c(=Cc2ccc(O)cc2)sc2n1C(c1ccc(Cl)cc1)C1=C(N=2)c2ccccc2CC1
• InChI: InChI=1S/C27H19ClN2O2S/c28-19-10-7-18(8-11-19)25-22-14-9-17-3-1-2-4-21(17)24(22)29-27-30(25)26(32)23(33-27)15-16-5-12-20(31)13-6-16/h1-8,10-13,15,25,31H,9,14H2
• InChIKey: BDATYCQZHDFERC-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 54.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.98
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 11-(4-chlorophenyl)-14-[(4-hydroxyphenyl)methylidene]-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 11-(4-chlorophenyl)-14-[(4-hydroxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 3501212) is 11-(4-chlorophenyl)-14-[(4-hydroxyphenyl)methylidene]-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 11-(4-chlorophenyl)-14-[(4-hydroxyphenyl)methylidene]-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 11-(4-chlorophenyl)-14-[(4-hydroxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is O=c1c(=Cc2ccc(O)cc2)sc2n1C(c1ccc(Cl)cc1)C1=C(N=2)c2ccccc2CC1.

What is the InChIKey of 11-(4-chlorophenyl)-14-[(4-hydroxyphenyl)methylidene]-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 BDATYCQZHDFERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClN2O2S/c28-19-10-7-18(8-11-19)25-22-14-9-17-3-1-2-4-21(17)24(22)29-27-30(25)26(32)23(33-27)15-16-5-12-20(31)13-6-16/h1-8,10-13,15,25,31H,9,14H2.

What are the key properties of 11-(4-chlorophenyl)-14-[(4-hydroxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

11-(4-chlorophenyl)-14-[(4-hydroxyphenyl)methylidene]-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 470.98 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-chlorophenyl)-14-[(4-hydroxyphenyl)methylidene]-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 3501212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).