methyl 4-[(Z,3E)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(2-methyl-1-phenylquinolin-4-ylidene)prop-1-en-2-yl]benzoate

C35H29N2O2S+ — CID 158115354

IUPACmethyl 4-[(Z,3E)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(2-methyl-1-phenylquinolin-4-ylidene)prop-1-en-2-yl]benzoate
SMILESCOC(=O)c1ccc(C(=C\c2sc3ccccc3[n+]2C)/C=C2\C=C(C)N(c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C35H29N2O2S/c1-24-21-28(30-13-7-8-14-31(30)37(24)29-11-5-4-6-12-29)22-27(25-17-19-26(20-18-25)35(38)39-3)23-34-36(2)32-15-9-10-16-33(32)40-34/h4-23H,1-3H3/q+1
InChIKeyLBTVXIFXQXYBOG-UHFFFAOYSA-N
MW541.70 g/mol
LogP8.19
Rot. Bonds5

About methyl 4-[(Z,3E)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(2-methyl-1-phenylquinolin-4-ylidene)prop-1-en-2-yl]benzoate

methyl 4-[(Z,3E)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(2-methyl-1-phenylquinolin-4-ylidene)prop-1-en-2-yl]benzoate (PubChem CID 158115354) has the molecular formula C35H29N2O2S+ and a molecular weight of 541.70 g/mol. Its IUPAC name is methyl 4-[(Z,3E)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(2-methyl-1-phenylquinolin-4-ylidene)prop-1-en-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z,3E)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(2-methyl-1-phenylquinolin-4-ylidene)prop-1-en-2-yl]benzoate
PubChem CID158115354
Molecular FormulaC35H29N2O2S+
Molecular Weight541.70 g/mol
Exact Mass541.19
IUPAC Namemethyl 4-[(Z,3E)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(2-methyl-1-phenylquinolin-4-ylidene)prop-1-en-2-yl]benzoate
SMILESCOC(=O)c1ccc(C(=C\c2sc3ccccc3[n+]2C)/C=C2\C=C(C)N(c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C35H29N2O2S/c1-24-21-28(30-13-7-8-14-31(30)37(24)29-11-5-4-6-12-29)22-27(25-17-19-26(20-18-25)35(38)39-3)23-34-36(2)32-15-9-10-16-33(32)40-34/h4-23H,1-3H3/q+1
InChIKeyLBTVXIFXQXYBOG-UHFFFAOYSA-N
XLogP8.19
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.70
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 4-[(Z,3E)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(2-methyl-1-phenylquinolin-4-ylidene)prop-1-en-2-yl]benzoate 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 methyl 4-[(Z,3E)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(2-methyl-1-phenylquinolin-4-ylidene)prop-1-en-2-yl]benzoate?
The IUPAC name of methyl 4-[(Z,3E)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(2-methyl-1-phenylquinolin-4-ylidene)prop-1-en-2-yl]benzoate (CID 158115354) is methyl 4-[(Z,3E)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(2-methyl-1-phenylquinolin-4-ylidene)prop-1-en-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(Z,3E)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(2-methyl-1-phenylquinolin-4-ylidene)prop-1-en-2-yl]benzoate?
The canonical SMILES for methyl 4-[(Z,3E)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(2-methyl-1-phenylquinolin-4-ylidene)prop-1-en-2-yl]benzoate is COC(=O)c1ccc(C(=C\c2sc3ccccc3[n+]2C)/C=C2\C=C(C)N(c3ccccc3)c3ccccc32)cc1.
What is the InChIKey of methyl 4-[(Z,3E)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(2-methyl-1-phenylquinolin-4-ylidene)prop-1-en-2-yl]benzoate?
The InChIKey is LBTVXIFXQXYBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29N2O2S/c1-24-21-28(30-13-7-8-14-31(30)37(24)29-11-5-4-6-12-29)22-27(25-17-19-26(20-18-25)35(38)39-3)23-34-36(2)32-15-9-10-16-33(32)40-34/h4-23H,1-3H3/q+1.
What are the key properties of methyl 4-[(Z,3E)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(2-methyl-1-phenylquinolin-4-ylidene)prop-1-en-2-yl]benzoate?
methyl 4-[(Z,3E)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(2-methyl-1-phenylquinolin-4-ylidene)prop-1-en-2-yl]benzoate has a molecular weight of 541.70 g/mol, XLogP of 8.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z,3E)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(2-methyl-1-phenylquinolin-4-ylidene)prop-1-en-2-yl]benzoate is sourced from PubChem (CID 158115354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).