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

C30H37N3O8S2 — CID 6437795

IUPACbis((Z)-but-2-enedioic acid);2-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-3-yl]ethanethiol
SMILESCN1CCN(CCCN2c3ccccc3Sc3cc(CCS)ccc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C22H29N3S2.2C4H4O4/c1-23-12-14-24(15-13-23)10-4-11-25-19-5-2-3-6-21(19)27-22-17-18(9-16-26)7-8-20(22)25;2*5-3(6)1-2-4(7)8/h2-3,5-8,17,26H,4,9-16H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyBAGCVAVNDHTZSF-SPIKMXEPSA-N
MW631.77 g/mol
LogP3.82
Rot. Bonds10

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

bis((Z)-but-2-enedioic acid);2-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-3-yl]ethanethiol (PubChem CID 6437795) has the molecular formula C30H37N3O8S2 and a molecular weight of 631.77 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);2-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-3-yl]ethanethiol.

Molecular Properties

Compound Namebis((Z)-but-2-enedioic acid);2-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-3-yl]ethanethiol
PubChem CID6437795
Molecular FormulaC30H37N3O8S2
Molecular Weight631.77 g/mol
Exact Mass631.20
IUPAC Namebis((Z)-but-2-enedioic acid);2-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-3-yl]ethanethiol
SMILESCN1CCN(CCCN2c3ccccc3Sc3cc(CCS)ccc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C22H29N3S2.2C4H4O4/c1-23-12-14-24(15-13-23)10-4-11-25-19-5-2-3-6-21(19)27-22-17-18(9-16-26)7-8-20(22)25;2*5-3(6)1-2-4(7)8/h2-3,5-8,17,26H,4,9-16H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyBAGCVAVNDHTZSF-SPIKMXEPSA-N
XLogP3.82
TPSA158.92 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.77
LogP ≤ 53.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis((Z)-but-2-enedioic acid);2-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-3-yl]ethanethiol?
The IUPAC name of bis((Z)-but-2-enedioic acid);2-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-3-yl]ethanethiol (CID 6437795) is bis((Z)-but-2-enedioic acid);2-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-3-yl]ethanethiol.
What is the SMILES notation for bis((Z)-but-2-enedioic acid);2-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-3-yl]ethanethiol?
The canonical SMILES for bis((Z)-but-2-enedioic acid);2-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-3-yl]ethanethiol is CN1CCN(CCCN2c3ccccc3Sc3cc(CCS)ccc32)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);2-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-3-yl]ethanethiol?
The InChIKey is BAGCVAVNDHTZSF-SPIKMXEPSA-N. The full InChI is InChI=1S/C22H29N3S2.2C4H4O4/c1-23-12-14-24(15-13-23)10-4-11-25-19-5-2-3-6-21(19)27-22-17-18(9-16-26)7-8-20(22)25;2*5-3(6)1-2-4(7)8/h2-3,5-8,17,26H,4,9-16H2,1H3;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);2-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-3-yl]ethanethiol?
bis((Z)-but-2-enedioic acid);2-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-3-yl]ethanethiol has a molecular weight of 631.77 g/mol, XLogP of 3.82, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-but-2-enedioic acid);2-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-3-yl]ethanethiol is sourced from PubChem (CID 6437795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).