(14Z)-14-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-11-(2-chlorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C35H25ClN2O4S — CID 22307220

About (14Z)-14-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-11-(2-chlorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

(14Z)-14-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-11-(2-chlorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 22307220) has the molecular formula C35H25ClN2O4S and a molecular weight of 605.12 g/mol. Its IUPAC name is (14Z)-14-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-11-(2-chlorophenyl)-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)-14-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-11-(2-chlorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• PubChem CID: 22307220
• Molecular Formula: C35H25ClN2O4S
• Molecular Weight: 605.12 g/mol
• Exact Mass: 604.12
• IUPAC Name: (14Z)-14-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-11-(2-chlorophenyl)-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/c2ccc(OCc3ccc4c(c3)OCO4)cc2)sc2n1C(c1ccccc1Cl)C1=C(N=2)c2ccccc2CC1
• InChI: InChI=1S/C35H25ClN2O4S/c36-28-8-4-3-7-26(28)33-27-15-12-23-5-1-2-6-25(23)32(27)37-35-38(33)34(39)31(43-35)18-21-9-13-24(14-10-21)40-19-22-11-16-29-30(17-22)42-20-41-29/h1-11,13-14,16-18,33H,12,15,19-20H2/b31-18-
• InChIKey: WTZRNOTZWIARSD-MNBJERMJSA-N
• XLogP: 6.28
• TPSA: 62.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.12
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (14Z)-14-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-11-(2-chlorophenyl)-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)-14-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-11-(2-chlorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 22307220) is (14Z)-14-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-11-(2-chlorophenyl)-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)-14-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-11-(2-chlorophenyl)-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)-14-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-11-(2-chlorophenyl)-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/c2ccc(OCc3ccc4c(c3)OCO4)cc2)sc2n1C(c1ccccc1Cl)C1=C(N=2)c2ccccc2CC1.

What is the InChIKey of (14Z)-14-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-11-(2-chlorophenyl)-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 WTZRNOTZWIARSD-MNBJERMJSA-N. The full InChI is InChI=1S/C35H25ClN2O4S/c36-28-8-4-3-7-26(28)33-27-15-12-23-5-1-2-6-25(23)32(27)37-35-38(33)34(39)31(43-35)18-21-9-13-24(14-10-21)40-19-22-11-16-29-30(17-22)42-20-41-29/h1-11,13-14,16-18,33H,12,15,19-20H2/b31-18-.

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

(14Z)-14-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-11-(2-chlorophenyl)-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 605.12 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (14Z)-14-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-11-(2-chlorophenyl)-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 22307220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).