bis((Z)-but-2-enedioic acid);bis(2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine)

C48H56Cl2N6O8S2 — CID 173171590

About bis((Z)-but-2-enedioic acid);bis(2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine)

bis((Z)-but-2-enedioic acid);bis(2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine) (PubChem CID 173171590) has the molecular formula C48H56Cl2N6O8S2 and a molecular weight of 980.05 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);bis(2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine).

Molecular Properties

• Compound Name: bis((Z)-but-2-enedioic acid);bis(2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine)
• PubChem CID: 173171590
• Molecular Formula: C48H56Cl2N6O8S2
• Molecular Weight: 980.05 g/mol
• Exact Mass: 978.30
• IUPAC Name: bis((Z)-but-2-enedioic acid);bis(2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine)
• SMILES: CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
• InChI: InChI=1S/2C20H24ClN3S.2C4H4O4/c2*1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24;2*5-3(6)1-2-4(7)8/h2*2-3,5-8,15H,4,9-14H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;;2*2-1-
• InChIKey: PWTYKPSJUNJMCJ-FHQKDBNESA-N
• XLogP: 8.58
• TPSA: 168.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.05
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((Z)-but-2-enedioic acid);bis(2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine)?

The IUPAC name of bis((Z)-but-2-enedioic acid);bis(2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine) (CID 173171590) is bis((Z)-but-2-enedioic acid);bis(2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine).

What is the SMILES notation for bis((Z)-but-2-enedioic acid);bis(2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine)?

The canonical SMILES for bis((Z)-but-2-enedioic acid);bis(2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine) is CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.

What is the InChIKey of bis((Z)-but-2-enedioic acid);bis(2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine)?

The InChIKey is PWTYKPSJUNJMCJ-FHQKDBNESA-N. The full InChI is InChI=1S/2C20H24ClN3S.2C4H4O4/c2*1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24;2*5-3(6)1-2-4(7)8/h2*2-3,5-8,15H,4,9-14H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;;2*2-1-.

What are the key properties of bis((Z)-but-2-enedioic acid);bis(2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine)?

bis((Z)-but-2-enedioic acid);bis(2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine) has a molecular weight of 980.05 g/mol, XLogP of 8.58, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis((Z)-but-2-enedioic acid);bis(2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine) is sourced from PubChem (CID 173171590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).