(Z)-but-2-enedioate;(5S,6R)-3-chloro-5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-6-ol

C23H24ClN2O5S- — CID 6435453

IUPAC(Z)-but-2-enedioate;(5S,6R)-3-chloro-5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-6-ol
SMILESCN1CC[NH+]([C@H]2c3cc(Cl)ccc3Sc3ccccc3[C@H]2O)CC1.O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/C19H21ClN2OS.C4H4O4/c1-21-8-10-22(11-9-21)18-15-12-13(20)6-7-17(15)24-16-5-3-2-4-14(16)19(18)23;5-3(6)1-2-4(7)8/h2-7,12,18-19,23H,8-11H2,1H3;1-2H,(H,5,6)(H,7,8)/p-1/b;2-1-/t18-,19+;/m0./s1
InChIKeyPCUBWYVYPYSAOO-XLMJTAELSA-M
MW475.97 g/mol
LogP-0.55
Rot. Bonds3

About (Z)-but-2-enedioate;(5S,6R)-3-chloro-5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-6-ol

(Z)-but-2-enedioate;(5S,6R)-3-chloro-5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-6-ol (PubChem CID 6435453) has the molecular formula C23H24ClN2O5S- and a molecular weight of 475.97 g/mol. Its IUPAC name is (Z)-but-2-enedioate;(5S,6R)-3-chloro-5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-6-ol.

Molecular Properties

Compound Name(Z)-but-2-enedioate;(5S,6R)-3-chloro-5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-6-ol
PubChem CID6435453
Molecular FormulaC23H24ClN2O5S-
Molecular Weight475.97 g/mol
Exact Mass475.11
IUPAC Name(Z)-but-2-enedioate;(5S,6R)-3-chloro-5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-6-ol
SMILESCN1CC[NH+]([C@H]2c3cc(Cl)ccc3Sc3ccccc3[C@H]2O)CC1.O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/C19H21ClN2OS.C4H4O4/c1-21-8-10-22(11-9-21)18-15-12-13(20)6-7-17(15)24-16-5-3-2-4-14(16)19(18)23;5-3(6)1-2-4(7)8/h2-7,12,18-19,23H,8-11H2,1H3;1-2H,(H,5,6)(H,7,8)/p-1/b;2-1-/t18-,19+;/m0./s1
InChIKeyPCUBWYVYPYSAOO-XLMJTAELSA-M
XLogP-0.55
TPSA108.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.97
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioate;(5S,6R)-3-chloro-5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-6-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioate;(5S,6R)-3-chloro-5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-6-ol?
The IUPAC name of (Z)-but-2-enedioate;(5S,6R)-3-chloro-5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-6-ol (CID 6435453) is (Z)-but-2-enedioate;(5S,6R)-3-chloro-5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-6-ol.
What is the SMILES notation for (Z)-but-2-enedioate;(5S,6R)-3-chloro-5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-6-ol?
The canonical SMILES for (Z)-but-2-enedioate;(5S,6R)-3-chloro-5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-6-ol is CN1CC[NH+]([C@H]2c3cc(Cl)ccc3Sc3ccccc3[C@H]2O)CC1.O=C([O-])/C=C\C(=O)[O-].
What is the InChIKey of (Z)-but-2-enedioate;(5S,6R)-3-chloro-5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-6-ol?
The InChIKey is PCUBWYVYPYSAOO-XLMJTAELSA-M. The full InChI is InChI=1S/C19H21ClN2OS.C4H4O4/c1-21-8-10-22(11-9-21)18-15-12-13(20)6-7-17(15)24-16-5-3-2-4-14(16)19(18)23;5-3(6)1-2-4(7)8/h2-7,12,18-19,23H,8-11H2,1H3;1-2H,(H,5,6)(H,7,8)/p-1/b;2-1-/t18-,19+;/m0./s1.
What are the key properties of (Z)-but-2-enedioate;(5S,6R)-3-chloro-5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-6-ol?
(Z)-but-2-enedioate;(5S,6R)-3-chloro-5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-6-ol has a molecular weight of 475.97 g/mol, XLogP of -0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioate;(5S,6R)-3-chloro-5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-6-ol is sourced from PubChem (CID 6435453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).