2-[2-[3-(1-cyclopropyloctyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]thieno[3,2-b]thiophen-6-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid

C60H51F3N4O6S6 — CID 123783272

About 2-[2-[3-(1-cyclopropyloctyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]thieno[3,2-b]thiophen-6-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid

2-[2-[3-(1-cyclopropyloctyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]thieno[3,2-b]thiophen-6-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 123783272) has the molecular formula C60H51F3N4O6S6 and a molecular weight of 1173.49 g/mol. Its IUPAC name is 2-[2-[3-(1-cyclopropyloctyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]thieno[3,2-b]thiophen-6-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[3-(1-cyclopropyloctyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]thieno[3,2-b]thiophen-6-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 123783272
• Molecular Formula: C60H51F3N4O6S6
• Molecular Weight: 1173.49 g/mol
• Exact Mass: 1172.21
• IUPAC Name: 2-[2-[3-(1-cyclopropyloctyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]thieno[3,2-b]thiophen-6-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
• SMILES: CCCCCCCC(C1CC1)N1C(=O)C(=c2sc(=Cc3c(-c4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)sc4cc(-c5ccc(-c6nc7cc(C(F)(F)F)ccc7s6)cc5)sc34)c(=O)n2CC(=O)O)SC1=S
• InChI: InChI=1S/C60H51F3N4O6S6/c1-4-5-6-7-8-9-46(34-10-11-34)67-57(71)54(79-59(67)74)58-65(33-51(68)69)56(70)50(78-58)31-44-52(36-16-19-39(20-17-36)66(40-21-25-42(72-2)26-22-40)41-23-27-43(73-3)28-24-41)76-49-32-48(75-53(44)49)35-12-14-37(15-13-35)55-64-45-30-38(60(61,62)63)18-29-47(45)77-55/h12-32,34,46H,4-11,33H2,1-3H3,(H,68,69)
• InChIKey: ZPFOLUCBDUZQRE-UHFFFAOYSA-N
• XLogP: 15.32
• TPSA: 114.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1173.49
LogP ≤ 5	15.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(1-cyclopropyloctyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]thieno[3,2-b]thiophen-6-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[2-[3-(1-cyclopropyloctyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]thieno[3,2-b]thiophen-6-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid (CID 123783272) is 2-[2-[3-(1-cyclopropyloctyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]thieno[3,2-b]thiophen-6-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[2-[3-(1-cyclopropyloctyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]thieno[3,2-b]thiophen-6-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[2-[3-(1-cyclopropyloctyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]thieno[3,2-b]thiophen-6-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid is CCCCCCCC(C1CC1)N1C(=O)C(=c2sc(=Cc3c(-c4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)sc4cc(-c5ccc(-c6nc7cc(C(F)(F)F)ccc7s6)cc5)sc34)c(=O)n2CC(=O)O)SC1=S.

What is the InChIKey of 2-[2-[3-(1-cyclopropyloctyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]thieno[3,2-b]thiophen-6-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is ZPFOLUCBDUZQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H51F3N4O6S6/c1-4-5-6-7-8-9-46(34-10-11-34)67-57(71)54(79-59(67)74)58-65(33-51(68)69)56(70)50(78-58)31-44-52(36-16-19-39(20-17-36)66(40-21-25-42(72-2)26-22-40)41-23-27-43(73-3)28-24-41)76-49-32-48(75-53(44)49)35-12-14-37(15-13-35)55-64-45-30-38(60(61,62)63)18-29-47(45)77-55/h12-32,34,46H,4-11,33H2,1-3H3,(H,68,69).

What are the key properties of 2-[2-[3-(1-cyclopropyloctyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]thieno[3,2-b]thiophen-6-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

2-[2-[3-(1-cyclopropyloctyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]thieno[3,2-b]thiophen-6-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 1173.49 g/mol, XLogP of 15.32, 19 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-(1-cyclopropyloctyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]thieno[3,2-b]thiophen-6-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 123783272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).