2-[5-[[4-(4,5-diphenylimidazol-2-ylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid

C27H19N3O3S2 — CID 136910835

About 2-[5-[[4-(4,5-diphenylimidazol-2-ylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid

2-[5-[[4-(4,5-diphenylimidazol-2-ylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid (PubChem CID 136910835) has the molecular formula C27H19N3O3S2 and a molecular weight of 497.60 g/mol. Its IUPAC name is 2-[5-[[4-(4,5-diphenylimidazol-2-ylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[[4-(4,5-diphenylimidazol-2-ylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
• PubChem CID: 136910835
• Molecular Formula: C27H19N3O3S2
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.09
• IUPAC Name: 2-[5-[[4-(4,5-diphenylimidazol-2-ylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
• SMILES: O=C(O)Cn1c(O)c(C=c2ccc(=C3N=C(c4ccccc4)C(c4ccccc4)=N3)cc2)sc1=S
• InChI: InChI=1S/C27H19N3O3S2/c31-22(32)16-30-26(33)21(35-27(30)34)15-17-11-13-20(14-12-17)25-28-23(18-7-3-1-4-8-18)24(29-25)19-9-5-2-6-10-19/h1-15,33H,16H2,(H,31,32)
• InChIKey: SCKWDLKRCFMJFD-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 87.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-(4,5-diphenylimidazol-2-ylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?

The IUPAC name of 2-[5-[[4-(4,5-diphenylimidazol-2-ylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid (CID 136910835) is 2-[5-[[4-(4,5-diphenylimidazol-2-ylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid.

What is the SMILES notation for 2-[5-[[4-(4,5-diphenylimidazol-2-ylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?

The canonical SMILES for 2-[5-[[4-(4,5-diphenylimidazol-2-ylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid is O=C(O)Cn1c(O)c(C=c2ccc(=C3N=C(c4ccccc4)C(c4ccccc4)=N3)cc2)sc1=S.

What is the InChIKey of 2-[5-[[4-(4,5-diphenylimidazol-2-ylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?

The InChIKey is SCKWDLKRCFMJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O3S2/c31-22(32)16-30-26(33)21(35-27(30)34)15-17-11-13-20(14-12-17)25-28-23(18-7-3-1-4-8-18)24(29-25)19-9-5-2-6-10-19/h1-15,33H,16H2,(H,31,32).

What are the key properties of 2-[5-[[4-(4,5-diphenylimidazol-2-ylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?

2-[5-[[4-(4,5-diphenylimidazol-2-ylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid has a molecular weight of 497.60 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[4-(4,5-diphenylimidazol-2-ylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid is sourced from PubChem (CID 136910835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).