4-[5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]piperazine-1-carbothioamide;carbon dioxide

C45H34F6N4O8S2 — CID 159254784

About 4-[5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]piperazine-1-carbothioamide;carbon dioxide

4-[5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]piperazine-1-carbothioamide;carbon dioxide (PubChem CID 159254784) has the molecular formula C45H34F6N4O8S2 and a molecular weight of 936.91 g/mol. Its IUPAC name is 4-[5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]piperazine-1-carbothioamide;carbon dioxide.

Molecular Properties

• Compound Name: 4-[5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]piperazine-1-carbothioamide;carbon dioxide
• PubChem CID: 159254784
• Molecular Formula: C45H34F6N4O8S2
• Molecular Weight: 936.91 g/mol
• Exact Mass: 936.17
• IUPAC Name: 4-[5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]piperazine-1-carbothioamide;carbon dioxide
• SMILES: COc1cc(CC2SC(N3CCN(C(=S)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)cc4)CC3)=NC2=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F.O=C=O
• InChI: InChI=1S/C44H34F6N4O6S2.CO2/c1-58-37-18-24(2-13-34(37)59-23-26-3-6-27(43(45,46)47)20-33(26)44(48,49)50)19-38-40(57)52-42(62-38)54-16-14-53(15-17-54)41(61)51-28-7-4-25(5-8-28)39-31-11-9-29(55)21-35(31)60-36-22-30(56)10-12-32(36)39;2-1-3/h2-13,18,20-22,38,55H,14-17,19,23H2,1H3,(H,51,61)
• InChIKey: KVTGCWDEOMOWKO-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 150.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.91
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]piperazine-1-carbothioamide;carbon dioxide?

The IUPAC name of 4-[5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]piperazine-1-carbothioamide;carbon dioxide (CID 159254784) is 4-[5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]piperazine-1-carbothioamide;carbon dioxide.

What is the SMILES notation for 4-[5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]piperazine-1-carbothioamide;carbon dioxide?

The canonical SMILES for 4-[5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]piperazine-1-carbothioamide;carbon dioxide is COc1cc(CC2SC(N3CCN(C(=S)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)cc4)CC3)=NC2=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F.O=C=O.

What is the InChIKey of 4-[5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]piperazine-1-carbothioamide;carbon dioxide?

The InChIKey is KVTGCWDEOMOWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34F6N4O6S2.CO2/c1-58-37-18-24(2-13-34(37)59-23-26-3-6-27(43(45,46)47)20-33(26)44(48,49)50)19-38-40(57)52-42(62-38)54-16-14-53(15-17-54)41(61)51-28-7-4-25(5-8-28)39-31-11-9-29(55)21-35(31)60-36-22-30(56)10-12-32(36)39;2-1-3/h2-13,18,20-22,38,55H,14-17,19,23H2,1H3,(H,51,61);.

What are the key properties of 4-[5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]piperazine-1-carbothioamide;carbon dioxide?

4-[5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]piperazine-1-carbothioamide;carbon dioxide has a molecular weight of 936.91 g/mol, XLogP of 8.87, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]piperazine-1-carbothioamide;carbon dioxide is sourced from PubChem (CID 159254784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).