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

C28H21ClN2O2S — CID 6311615

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

(14Z)-11-(2-chlorophenyl)-14-[(2-methoxyphenyl)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 6311615) has the molecular formula C28H21ClN2O2S and a molecular weight of 485.01 g/mol. Its IUPAC name is (14Z)-11-(2-chlorophenyl)-14-[(2-methoxyphenyl)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: (14Z)-11-(2-chlorophenyl)-14-[(2-methoxyphenyl)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: 6311615
• Molecular Formula: C28H21ClN2O2S
• Molecular Weight: 485.01 g/mol
• Exact Mass: 484.10
• IUPAC Name: (14Z)-11-(2-chlorophenyl)-14-[(2-methoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: COc1ccccc1/C=c1\sc2n(c1=O)C(c1ccccc1Cl)C1=C(N=2)c2ccccc2CC1
• InChI: InChI=1S/C28H21ClN2O2S/c1-33-23-13-7-3-9-18(23)16-24-27(32)31-26(20-11-5-6-12-22(20)29)21-15-14-17-8-2-4-10-19(17)25(21)30-28(31)34-24/h2-13,16,26H,14-15H2,1H3/b24-16-
• InChIKey: NUSBBQRAIWMONV-JLPGSUDCSA-N
• XLogP: 4.98
• TPSA: 43.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.01
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (14Z)-11-(2-chlorophenyl)-14-[(2-methoxyphenyl)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 (14Z)-11-(2-chlorophenyl)-14-[(2-methoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 6311615) is (14Z)-11-(2-chlorophenyl)-14-[(2-methoxyphenyl)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 (14Z)-11-(2-chlorophenyl)-14-[(2-methoxyphenyl)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 (14Z)-11-(2-chlorophenyl)-14-[(2-methoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is COc1ccccc1/C=c1\sc2n(c1=O)C(c1ccccc1Cl)C1=C(N=2)c2ccccc2CC1.

What is the InChIKey of (14Z)-11-(2-chlorophenyl)-14-[(2-methoxyphenyl)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 NUSBBQRAIWMONV-JLPGSUDCSA-N. The full InChI is InChI=1S/C28H21ClN2O2S/c1-33-23-13-7-3-9-18(23)16-24-27(32)31-26(20-11-5-6-12-22(20)29)21-15-14-17-8-2-4-10-19(17)25(21)30-28(31)34-24/h2-13,16,26H,14-15H2,1H3/b24-16-.

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

(14Z)-11-(2-chlorophenyl)-14-[(2-methoxyphenyl)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 485.01 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (14Z)-11-(2-chlorophenyl)-14-[(2-methoxyphenyl)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 6311615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).