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

C38H36N3O2S2+ — CID 135964699

IUPACmethyl 4-[(Z,3E)-3-[2-[2-(dimethylamino)ethylsulfanyl]-1-phenylquinolin-4-ylidene]-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-yl]benzoate
SMILESCOC(=O)c1ccc(C(=C\c2sc3ccccc3[n+]2C)/C=C2\C=C(SCCN(C)C)N(c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C38H36N3O2S2/c1-39(2)22-23-44-37-26-30(32-14-8-9-15-33(32)41(37)31-12-6-5-7-13-31)24-29(27-18-20-28(21-19-27)38(42)43-4)25-36-40(3)34-16-10-11-17-35(34)45-36/h5-21,24-26H,22-23H2,1-4H3/q+1
InChIKeyUIHXRSMLGBTCQJ-UHFFFAOYSA-N
MW630.86 g/mol
LogP8.42
Rot. Bonds9

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

methyl 4-[(Z,3E)-3-[2-[2-(dimethylamino)ethylsulfanyl]-1-phenylquinolin-4-ylidene]-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-yl]benzoate (PubChem CID 135964699) has the molecular formula C38H36N3O2S2+ and a molecular weight of 630.86 g/mol. Its IUPAC name is methyl 4-[(Z,3E)-3-[2-[2-(dimethylamino)ethylsulfanyl]-1-phenylquinolin-4-ylidene]-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z,3E)-3-[2-[2-(dimethylamino)ethylsulfanyl]-1-phenylquinolin-4-ylidene]-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-yl]benzoate
PubChem CID135964699
Molecular FormulaC38H36N3O2S2+
Molecular Weight630.86 g/mol
Exact Mass630.22
IUPAC Namemethyl 4-[(Z,3E)-3-[2-[2-(dimethylamino)ethylsulfanyl]-1-phenylquinolin-4-ylidene]-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-yl]benzoate
SMILESCOC(=O)c1ccc(C(=C\c2sc3ccccc3[n+]2C)/C=C2\C=C(SCCN(C)C)N(c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C38H36N3O2S2/c1-39(2)22-23-44-37-26-30(32-14-8-9-15-33(32)41(37)31-12-6-5-7-13-31)24-29(27-18-20-28(21-19-27)38(42)43-4)25-36-40(3)34-16-10-11-17-35(34)45-36/h5-21,24-26H,22-23H2,1-4H3/q+1
InChIKeyUIHXRSMLGBTCQJ-UHFFFAOYSA-N
XLogP8.42
TPSA36.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.86
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z,3E)-3-[2-[2-(dimethylamino)ethylsulfanyl]-1-phenylquinolin-4-ylidene]-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-yl]benzoate?
The IUPAC name of methyl 4-[(Z,3E)-3-[2-[2-(dimethylamino)ethylsulfanyl]-1-phenylquinolin-4-ylidene]-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-yl]benzoate (CID 135964699) is methyl 4-[(Z,3E)-3-[2-[2-(dimethylamino)ethylsulfanyl]-1-phenylquinolin-4-ylidene]-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(Z,3E)-3-[2-[2-(dimethylamino)ethylsulfanyl]-1-phenylquinolin-4-ylidene]-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-yl]benzoate?
The canonical SMILES for methyl 4-[(Z,3E)-3-[2-[2-(dimethylamino)ethylsulfanyl]-1-phenylquinolin-4-ylidene]-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-yl]benzoate is COC(=O)c1ccc(C(=C\c2sc3ccccc3[n+]2C)/C=C2\C=C(SCCN(C)C)N(c3ccccc3)c3ccccc32)cc1.
What is the InChIKey of methyl 4-[(Z,3E)-3-[2-[2-(dimethylamino)ethylsulfanyl]-1-phenylquinolin-4-ylidene]-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-yl]benzoate?
The InChIKey is UIHXRSMLGBTCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N3O2S2/c1-39(2)22-23-44-37-26-30(32-14-8-9-15-33(32)41(37)31-12-6-5-7-13-31)24-29(27-18-20-28(21-19-27)38(42)43-4)25-36-40(3)34-16-10-11-17-35(34)45-36/h5-21,24-26H,22-23H2,1-4H3/q+1.
What are the key properties of methyl 4-[(Z,3E)-3-[2-[2-(dimethylamino)ethylsulfanyl]-1-phenylquinolin-4-ylidene]-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-yl]benzoate?
methyl 4-[(Z,3E)-3-[2-[2-(dimethylamino)ethylsulfanyl]-1-phenylquinolin-4-ylidene]-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-yl]benzoate has a molecular weight of 630.86 g/mol, XLogP of 8.42, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z,3E)-3-[2-[2-(dimethylamino)ethylsulfanyl]-1-phenylquinolin-4-ylidene]-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-yl]benzoate is sourced from PubChem (CID 135964699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).