(14Z)-11-(2,3-dimethoxyphenyl)-14-[(2-hydroxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C29H24N2O4S — CID 6517298

About (14Z)-11-(2,3-dimethoxyphenyl)-14-[(2-hydroxyphenyl)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-(2,3-dimethoxyphenyl)-14-[(2-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 6517298) has the molecular formula C29H24N2O4S and a molecular weight of 496.59 g/mol. Its IUPAC name is (14Z)-11-(2,3-dimethoxyphenyl)-14-[(2-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: (14Z)-11-(2,3-dimethoxyphenyl)-14-[(2-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: 6517298
• Molecular Formula: C29H24N2O4S
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.15
• IUPAC Name: (14Z)-11-(2,3-dimethoxyphenyl)-14-[(2-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: COc1cccc(C2C3=C(N=c4s/c(=C\c5ccccc5O)c(=O)n42)c2ccccc2CC3)c1OC
• InChI: InChI=1S/C29H24N2O4S/c1-34-23-13-7-11-21(27(23)35-2)26-20-15-14-17-8-3-5-10-19(17)25(20)30-29-31(26)28(33)24(36-29)16-18-9-4-6-12-22(18)32/h3-13,16,26,32H,14-15H2,1-2H3/b24-16-
• InChIKey: TYLBLBGMZPBSTH-JLPGSUDCSA-N
• XLogP: 4.04
• TPSA: 73.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (14Z)-11-(2,3-dimethoxyphenyl)-14-[(2-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 (14Z)-11-(2,3-dimethoxyphenyl)-14-[(2-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 6517298) is (14Z)-11-(2,3-dimethoxyphenyl)-14-[(2-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 (14Z)-11-(2,3-dimethoxyphenyl)-14-[(2-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 (14Z)-11-(2,3-dimethoxyphenyl)-14-[(2-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 COc1cccc(C2C3=C(N=c4s/c(=C\c5ccccc5O)c(=O)n42)c2ccccc2CC3)c1OC.

What is the InChIKey of (14Z)-11-(2,3-dimethoxyphenyl)-14-[(2-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 TYLBLBGMZPBSTH-JLPGSUDCSA-N. The full InChI is InChI=1S/C29H24N2O4S/c1-34-23-13-7-11-21(27(23)35-2)26-20-15-14-17-8-3-5-10-19(17)25(20)30-29-31(26)28(33)24(36-29)16-18-9-4-6-12-22(18)32/h3-13,16,26,32H,14-15H2,1-2H3/b24-16-.

What are the key properties of (14Z)-11-(2,3-dimethoxyphenyl)-14-[(2-hydroxyphenyl)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-(2,3-dimethoxyphenyl)-14-[(2-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 496.59 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (14Z)-11-(2,3-dimethoxyphenyl)-14-[(2-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 6517298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).