2-[5-[[4-(N-[4-[(6-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)methyl]phenyl]anilino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C41H30N2O3S2 — CID 72555367

About 2-[5-[[4-(N-[4-[(6-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)methyl]phenyl]anilino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[5-[[4-(N-[4-[(6-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)methyl]phenyl]anilino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 72555367) has the molecular formula C41H30N2O3S2 and a molecular weight of 662.84 g/mol. Its IUPAC name is 2-[5-[[4-(N-[4-[(6-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)methyl]phenyl]anilino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[[4-(N-[4-[(6-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)methyl]phenyl]anilino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 72555367
• Molecular Formula: C41H30N2O3S2
• Molecular Weight: 662.84 g/mol
• Exact Mass: 662.17
• IUPAC Name: 2-[5-[[4-(N-[4-[(6-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)methyl]phenyl]anilino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: Cc1ccc2c(c1)C=Cc1ccccc1C2=Cc1ccc(N(c2ccccc2)c2ccc(C=C3SC(=S)N(CC(=O)O)C3=O)cc2)cc1
• InChI: InChI=1S/C41H30N2O3S2/c1-27-11-22-36-31(23-27)17-16-30-7-5-6-10-35(30)37(36)24-28-12-18-33(19-13-28)43(32-8-3-2-4-9-32)34-20-14-29(15-21-34)25-38-40(46)42(26-39(44)45)41(47)48-38/h2-25H,26H2,1H3,(H,44,45)
• InChIKey: VHQFBRLBORZJDW-UHFFFAOYSA-N
• XLogP: 9.82
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.84
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-(N-[4-[(6-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)methyl]phenyl]anilino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[5-[[4-(N-[4-[(6-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)methyl]phenyl]anilino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 72555367) is 2-[5-[[4-(N-[4-[(6-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)methyl]phenyl]anilino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[5-[[4-(N-[4-[(6-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)methyl]phenyl]anilino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[5-[[4-(N-[4-[(6-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)methyl]phenyl]anilino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is Cc1ccc2c(c1)C=Cc1ccccc1C2=Cc1ccc(N(c2ccccc2)c2ccc(C=C3SC(=S)N(CC(=O)O)C3=O)cc2)cc1.

What is the InChIKey of 2-[5-[[4-(N-[4-[(6-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)methyl]phenyl]anilino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is VHQFBRLBORZJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30N2O3S2/c1-27-11-22-36-31(23-27)17-16-30-7-5-6-10-35(30)37(36)24-28-12-18-33(19-13-28)43(32-8-3-2-4-9-32)34-20-14-29(15-21-34)25-38-40(46)42(26-39(44)45)41(47)48-38/h2-25H,26H2,1H3,(H,44,45).

What are the key properties of 2-[5-[[4-(N-[4-[(6-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)methyl]phenyl]anilino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

2-[5-[[4-(N-[4-[(6-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)methyl]phenyl]anilino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 662.84 g/mol, XLogP of 9.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[4-(N-[4-[(6-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)methyl]phenyl]anilino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 72555367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).