2-[4-[(Z)-[11-(3-methoxyphenyl)-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]phenoxy]acetic acid

C30H24N2O5S — CID 6515607

About 2-[4-[(Z)-[11-(3-methoxyphenyl)-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]phenoxy]acetic acid

2-[4-[(Z)-[11-(3-methoxyphenyl)-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]phenoxy]acetic acid (PubChem CID 6515607) has the molecular formula C30H24N2O5S and a molecular weight of 524.60 g/mol. Its IUPAC name is 2-[4-[(Z)-[11-(3-methoxyphenyl)-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]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(Z)-[11-(3-methoxyphenyl)-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]phenoxy]acetic acid
• PubChem CID: 6515607
• Molecular Formula: C30H24N2O5S
• Molecular Weight: 524.60 g/mol
• Exact Mass: 524.14
• IUPAC Name: 2-[4-[(Z)-[11-(3-methoxyphenyl)-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]phenoxy]acetic acid
• SMILES: COc1cccc(C2C3=C(N=c4s/c(=C\c5ccc(OCC(=O)O)cc5)c(=O)n42)c2ccccc2CC3)c1
• InChI: InChI=1S/C30H24N2O5S/c1-36-22-7-4-6-20(16-22)28-24-14-11-19-5-2-3-8-23(19)27(24)31-30-32(28)29(35)25(38-30)15-18-9-12-21(13-10-18)37-17-26(33)34/h2-10,12-13,15-16,28H,11,14,17H2,1H3,(H,33,34)/b25-15-
• InChIKey: OZSYAFJGTUQOHM-MYYYXRDXSA-N
• XLogP: 3.79
• TPSA: 90.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.60
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[11-(3-methoxyphenyl)-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]phenoxy]acetic acid?

The IUPAC name of 2-[4-[(Z)-[11-(3-methoxyphenyl)-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]phenoxy]acetic acid (CID 6515607) is 2-[4-[(Z)-[11-(3-methoxyphenyl)-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]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-[(Z)-[11-(3-methoxyphenyl)-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]phenoxy]acetic acid?

The canonical SMILES for 2-[4-[(Z)-[11-(3-methoxyphenyl)-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]phenoxy]acetic acid is COc1cccc(C2C3=C(N=c4s/c(=C\c5ccc(OCC(=O)O)cc5)c(=O)n42)c2ccccc2CC3)c1.

What is the InChIKey of 2-[4-[(Z)-[11-(3-methoxyphenyl)-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]phenoxy]acetic acid?

The InChIKey is OZSYAFJGTUQOHM-MYYYXRDXSA-N. The full InChI is InChI=1S/C30H24N2O5S/c1-36-22-7-4-6-20(16-22)28-24-14-11-19-5-2-3-8-23(19)27(24)31-30-32(28)29(35)25(38-30)15-18-9-12-21(13-10-18)37-17-26(33)34/h2-10,12-13,15-16,28H,11,14,17H2,1H3,(H,33,34)/b25-15-.

What are the key properties of 2-[4-[(Z)-[11-(3-methoxyphenyl)-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]phenoxy]acetic acid?

2-[4-[(Z)-[11-(3-methoxyphenyl)-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]phenoxy]acetic acid has a molecular weight of 524.60 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-[11-(3-methoxyphenyl)-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]phenoxy]acetic acid is sourced from PubChem (CID 6515607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).