2-[2-[(Z)-[11-(2-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 46222879

IUPAC2-[2-[(Z)-[11-(2-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
SMILESCOc1ccccc1C1C2=C(N=c3s/c(=C\c4ccccc4OCC(=O)O)c(=O)n31)c1ccccc1CC2
InChIInChI=1S/C30H24N2O5S/c1-36-24-13-7-5-11-21(24)28-22-15-14-18-8-2-4-10-20(18)27(22)31-30-32(28)29(35)25(38-30)16-19-9-3-6-12-23(19)37-17-26(33)34/h2-13,16,28H,14-15,17H2,1H3,(H,33,34)/b25-16-
InChIKeyLKTCVMLVWYNKDM-XYGWBWBKSA-N
MW524.60 g/mol
LogP3.79
Rot. Bonds6

About 2-[2-[(Z)-[11-(2-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-[2-[(Z)-[11-(2-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 46222879) has the molecular formula C30H24N2O5S and a molecular weight of 524.60 g/mol. Its IUPAC name is 2-[2-[(Z)-[11-(2-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 Name2-[2-[(Z)-[11-(2-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 CID46222879
Molecular FormulaC30H24N2O5S
Molecular Weight524.60 g/mol
Exact Mass524.14
IUPAC Name2-[2-[(Z)-[11-(2-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
SMILESCOc1ccccc1C1C2=C(N=c3s/c(=C\c4ccccc4OCC(=O)O)c(=O)n31)c1ccccc1CC2
InChIInChI=1S/C30H24N2O5S/c1-36-24-13-7-5-11-21(24)28-22-15-14-18-8-2-4-10-20(18)27(22)31-30-32(28)29(35)25(38-30)16-19-9-3-6-12-23(19)37-17-26(33)34/h2-13,16,28H,14-15,17H2,1H3,(H,33,34)/b25-16-
InChIKeyLKTCVMLVWYNKDM-XYGWBWBKSA-N
XLogP3.79
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.60
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-[(Z)-[11-(2-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

{3-[(6-(ethoxycarbonyl)-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2(3H)-ylidene)methyl]phenoxy}acetic acid
CID 5888837
7-(2,3-Dimethoxy-phenyl)-9-[1-(3-hydroxy-phenyl)-meth-(Z)-ylidene]-5,7-dihydro-6H-10-thia-7a,11-diaza-cyclopenta[b]phenanthren-8-one
CID 6511067
7-(2,5-Dimethoxy-phenyl)-9-[1-(3-hydroxy-phenyl)-meth-(Z)-ylidene]-5,7-dihydro-6H-10-thia-7a,11-diaza-cyclopenta[b]phenanthren-8-one
CID 6535977
10-(3-hydroxy-4-methoxybenzylidene)-7-(2-methoxyphenyl)-5,7-dihydro-6H-benzo[h][1,3]thiazolo[2,3-b]quinazolin-9(10H)-one
CID 5736224
{4-[(6-(ethoxycarbonyl)-5-(4-isopropoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2(3H)-ylidene)methyl]phenoxy}acetic acid
CID 6111088
(4-{(Z)-[6-(ethoxycarbonyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2(3H)-ylidene]methyl}phenoxy)acetic acid
CID 6258344
{3-[(7-(2-methoxyphenyl)-9-oxo-5,7-dihydro-6H-benzo[h][1,3]thiazolo[2,3-b]quinazolin-10(9H)-ylidene)methyl]phenoxy}acetic acid
CID 6292691
7-(2,3-Dimethoxy-phenyl)-9-[1-(4-hydroxy-phenyl)-meth-(Z)-ylidene]-5,7-dihydro-6H-10-thia-7a,11-diaza-cyclopenta[b]phenanthren-8-one
CID 6519644
(Z)-4-((7-(2-Methoxyphenyl)-9-oxo-5H-benzo[h]thiazolo[2,3-b]-quinazolin-10(6H,7H,9H)-ylidene)methyl)benzoic Acid
CID 6519796
(E)-2-(4-((6-(ethoxycarbonyl)-5-(4-fluorophenyl)-7-methyl-3-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidin-2-ylidene)methyl)phenoxy)acetic acid
CID 16411773
7-(2-methoxyphenyl)-7,10-dihydro-5H-benzo[h]thiazolo[2,3-b]quinazolin-9(6H)-one
CID 661335
{4-[(6-(ethoxycarbonyl)-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2(3H)-ylidene)methyl]phenoxy}acetic acid
CID 5345460

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-[11-(2-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-[2-[(Z)-[11-(2-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 46222879) is 2-[2-[(Z)-[11-(2-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-[2-[(Z)-[11-(2-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-[2-[(Z)-[11-(2-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 COc1ccccc1C1C2=C(N=c3s/c(=C\c4ccccc4OCC(=O)O)c(=O)n31)c1ccccc1CC2.
What is the InChIKey of 2-[2-[(Z)-[11-(2-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 LKTCVMLVWYNKDM-XYGWBWBKSA-N. The full InChI is InChI=1S/C30H24N2O5S/c1-36-24-13-7-5-11-21(24)28-22-15-14-18-8-2-4-10-20(18)27(22)31-30-32(28)29(35)25(38-30)16-19-9-3-6-12-23(19)37-17-26(33)34/h2-13,16,28H,14-15,17H2,1H3,(H,33,34)/b25-16-.
What are the key properties of 2-[2-[(Z)-[11-(2-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-[2-[(Z)-[11-(2-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-[2-[(Z)-[11-(2-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 46222879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).