2-[3-[[11-(4-chlorophenyl)-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

C29H21ClN2O4S — CID 23861724

About 2-[3-[[11-(4-chlorophenyl)-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-[3-[[11-(4-chlorophenyl)-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 23861724) has the molecular formula C29H21ClN2O4S and a molecular weight of 529.02 g/mol. Its IUPAC name is 2-[3-[[11-(4-chlorophenyl)-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-[3-[[11-(4-chlorophenyl)-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: 23861724
• Molecular Formula: C29H21ClN2O4S
• Molecular Weight: 529.02 g/mol
• Exact Mass: 528.09
• IUPAC Name: 2-[3-[[11-(4-chlorophenyl)-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: O=C(O)COc1cccc(C=c2sc3n(c2=O)C(c2ccc(Cl)cc2)C2=C(N=3)c3ccccc3CC2)c1
• InChI: InChI=1S/C29H21ClN2O4S/c30-20-11-8-19(9-12-20)27-23-13-10-18-5-1-2-7-22(18)26(23)31-29-32(27)28(35)24(37-29)15-17-4-3-6-21(14-17)36-16-25(33)34/h1-9,11-12,14-15,27H,10,13,16H2,(H,33,34)
• InChIKey: GVSSYHVOKBSWFB-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 80.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.02
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[11-(4-chlorophenyl)-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-[3-[[11-(4-chlorophenyl)-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 23861724) is 2-[3-[[11-(4-chlorophenyl)-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-[3-[[11-(4-chlorophenyl)-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-[3-[[11-(4-chlorophenyl)-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 O=C(O)COc1cccc(C=c2sc3n(c2=O)C(c2ccc(Cl)cc2)C2=C(N=3)c3ccccc3CC2)c1.

What is the InChIKey of 2-[3-[[11-(4-chlorophenyl)-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 GVSSYHVOKBSWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClN2O4S/c30-20-11-8-19(9-12-20)27-23-13-10-18-5-1-2-7-22(18)26(23)31-29-32(27)28(35)24(37-29)15-17-4-3-6-21(14-17)36-16-25(33)34/h1-9,11-12,14-15,27H,10,13,16H2,(H,33,34).

What are the key properties of 2-[3-[[11-(4-chlorophenyl)-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-[3-[[11-(4-chlorophenyl)-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 529.02 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[11-(4-chlorophenyl)-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 23861724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).