(Z)-but-2-enedioic acid;bis(2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)thiochromen-4-one)

C46H52F6N6O10S2 — CID 175514088

About (Z)-but-2-enedioic acid;bis(2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)thiochromen-4-one)

(Z)-but-2-enedioic acid;bis(2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)thiochromen-4-one) (PubChem CID 175514088) has the molecular formula C46H52F6N6O10S2 and a molecular weight of 1027.08 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;bis(2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)thiochromen-4-one).

Molecular Properties

• Compound Name: (Z)-but-2-enedioic acid;bis(2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)thiochromen-4-one)
• PubChem CID: 175514088
• Molecular Formula: C46H52F6N6O10S2
• Molecular Weight: 1027.08 g/mol
• Exact Mass: 1026.31
• IUPAC Name: (Z)-but-2-enedioic acid;bis(2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)thiochromen-4-one)
• SMILES: O=C(O)/C=C\C(=O)O.O=c1cc(N2CCN(CC3CCCCC3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12.O=c1cc(N2CCN(CC3CCCCC3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12
• InChI: InChI=1S/2C21H24F3N3O3S.C4H4O4/c2*22-21(23,24)15-10-16-18(28)12-19(31-20(16)17(11-15)27(29)30)26-8-6-25(7-9-26)13-14-4-2-1-3-5-14;5-3(6)1-2-4(7)8/h2*10-12,14H,1-9,13H2;1-2H,(H,5,6)(H,7,8)/b;;2-1-
• InChIKey: PVPIVHQUEQCQQS-KSBRXOFISA-N
• XLogP: 9.49
• TPSA: 207.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.08
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;bis(2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)thiochromen-4-one)?

The IUPAC name of (Z)-but-2-enedioic acid;bis(2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)thiochromen-4-one) (CID 175514088) is (Z)-but-2-enedioic acid;bis(2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)thiochromen-4-one).

What is the SMILES notation for (Z)-but-2-enedioic acid;bis(2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)thiochromen-4-one)?

The canonical SMILES for (Z)-but-2-enedioic acid;bis(2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)thiochromen-4-one) is O=C(O)/C=C\C(=O)O.O=c1cc(N2CCN(CC3CCCCC3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12.O=c1cc(N2CCN(CC3CCCCC3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12.

What is the InChIKey of (Z)-but-2-enedioic acid;bis(2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)thiochromen-4-one)?

The InChIKey is PVPIVHQUEQCQQS-KSBRXOFISA-N. The full InChI is InChI=1S/2C21H24F3N3O3S.C4H4O4/c2*22-21(23,24)15-10-16-18(28)12-19(31-20(16)17(11-15)27(29)30)26-8-6-25(7-9-26)13-14-4-2-1-3-5-14;5-3(6)1-2-4(7)8/h2*10-12,14H,1-9,13H2;1-2H,(H,5,6)(H,7,8)/b;;2-1-.

What are the key properties of (Z)-but-2-enedioic acid;bis(2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)thiochromen-4-one)?

(Z)-but-2-enedioic acid;bis(2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)thiochromen-4-one) has a molecular weight of 1027.08 g/mol, XLogP of 9.49, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-enedioic acid;bis(2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)thiochromen-4-one) is sourced from PubChem (CID 175514088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).