2-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]-5-[2-[7-(2-fluorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl]benzoic acid

C41H35FN6O3S2 — CID 19927496

IUPAC2-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]-5-[2-[7-(2-fluorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl]benzoic acid
SMILESCc1nnc2n1-c1sc(CCc3ccc(CC(=O)Nc4cccc(/C=C/c5nc(C6CCC6)cs5)c4)c(C(=O)O)c3)cc1C(c1ccccc1F)=NC2
InChIInChI=1S/C41H35FN6O3S2/c1-24-46-47-36-22-43-39(31-10-2-3-11-34(31)42)33-21-30(53-40(33)48(24)36)16-13-26-12-15-28(32(19-26)41(50)51)20-37(49)44-29-9-4-6-25(18-29)14-17-38-45-35(23-52-38)27-7-5-8-27/h2-4,6,9-12,14-15,17-19,21,23,27H,5,7-8,13,16,20,22H2,1H3,(H,44,49)(H,50,51)/b17-14+
InChIKeyOBPJMUZAEXHCNQ-SAPNQHFASA-N
MW742.90 g/mol
LogP8.69
Rot. Bonds11

About 2-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]-5-[2-[7-(2-fluorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl]benzoic acid

2-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]-5-[2-[7-(2-fluorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl]benzoic acid (PubChem CID 19927496) has the molecular formula C41H35FN6O3S2 and a molecular weight of 742.90 g/mol. Its IUPAC name is 2-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]-5-[2-[7-(2-fluorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]-5-[2-[7-(2-fluorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl]benzoic acid
PubChem CID19927496
Molecular FormulaC41H35FN6O3S2
Molecular Weight742.90 g/mol
Exact Mass742.22
IUPAC Name2-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]-5-[2-[7-(2-fluorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl]benzoic acid
SMILESCc1nnc2n1-c1sc(CCc3ccc(CC(=O)Nc4cccc(/C=C/c5nc(C6CCC6)cs5)c4)c(C(=O)O)c3)cc1C(c1ccccc1F)=NC2
InChIInChI=1S/C41H35FN6O3S2/c1-24-46-47-36-22-43-39(31-10-2-3-11-34(31)42)33-21-30(53-40(33)48(24)36)16-13-26-12-15-28(32(19-26)41(50)51)20-37(49)44-29-9-4-6-25(18-29)14-17-38-45-35(23-52-38)27-7-5-8-27/h2-4,6,9-12,14-15,17-19,21,23,27H,5,7-8,13,16,20,22H2,1H3,(H,44,49)(H,50,51)/b17-14+
InChIKeyOBPJMUZAEXHCNQ-SAPNQHFASA-N
XLogP8.69
TPSA122.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.90
LogP ≤ 58.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]-5-[2-[7-(2-fluorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]-5-[2-[7-(2-fluorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl]benzoic acid?
The IUPAC name of 2-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]-5-[2-[7-(2-fluorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl]benzoic acid (CID 19927496) is 2-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]-5-[2-[7-(2-fluorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]-5-[2-[7-(2-fluorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]-5-[2-[7-(2-fluorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl]benzoic acid is Cc1nnc2n1-c1sc(CCc3ccc(CC(=O)Nc4cccc(/C=C/c5nc(C6CCC6)cs5)c4)c(C(=O)O)c3)cc1C(c1ccccc1F)=NC2.
What is the InChIKey of 2-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]-5-[2-[7-(2-fluorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl]benzoic acid?
The InChIKey is OBPJMUZAEXHCNQ-SAPNQHFASA-N. The full InChI is InChI=1S/C41H35FN6O3S2/c1-24-46-47-36-22-43-39(31-10-2-3-11-34(31)42)33-21-30(53-40(33)48(24)36)16-13-26-12-15-28(32(19-26)41(50)51)20-37(49)44-29-9-4-6-25(18-29)14-17-38-45-35(23-52-38)27-7-5-8-27/h2-4,6,9-12,14-15,17-19,21,23,27H,5,7-8,13,16,20,22H2,1H3,(H,44,49)(H,50,51)/b17-14+.
What are the key properties of 2-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]-5-[2-[7-(2-fluorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl]benzoic acid?
2-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]-5-[2-[7-(2-fluorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl]benzoic acid has a molecular weight of 742.90 g/mol, XLogP of 8.69, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]-5-[2-[7-(2-fluorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl]benzoic acid is sourced from PubChem (CID 19927496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).