4-[2-[5-methoxy-6-methylsulfanyl-3-(2-phenylethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-6-[5-methoxy-6-methylsulfanyl-3-(2-phenylethyl)-1,3-benzothiazol-2-ylidene]hex-4-en-1-ol

C42H45N2O3S4+ — CID 44669459

IUPAC4-[2-[5-methoxy-6-methylsulfanyl-3-(2-phenylethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-6-[5-methoxy-6-methylsulfanyl-3-(2-phenylethyl)-1,3-benzothiazol-2-ylidene]hex-4-en-1-ol
SMILESCOc1cc2c(cc1SC)SC(=CC=C(C=Cc1sc3cc(SC)c(OC)cc3[n+]1CCc1ccccc1)CCCO)N2CCc1ccccc1
InChIInChI=1S/C42H45N2O3S4/c1-46-35-26-33-37(28-39(35)48-3)50-41(43(33)23-21-30-12-7-5-8-13-30)19-17-32(16-11-25-45)18-20-42-44(24-22-31-14-9-6-10-15-31)34-27-36(47-2)40(49-4)29-38(34)51-42/h5-10,12-15,17-20,26-29,45H,11,16,21-25H2,1-4H3/q+1
InChIKeyKCKUKUOMRCGTRZ-UHFFFAOYSA-N
MW754.10 g/mol
LogP10.30
Rot. Bonds16

About 4-[2-[5-methoxy-6-methylsulfanyl-3-(2-phenylethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-6-[5-methoxy-6-methylsulfanyl-3-(2-phenylethyl)-1,3-benzothiazol-2-ylidene]hex-4-en-1-ol

4-[2-[5-methoxy-6-methylsulfanyl-3-(2-phenylethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-6-[5-methoxy-6-methylsulfanyl-3-(2-phenylethyl)-1,3-benzothiazol-2-ylidene]hex-4-en-1-ol (PubChem CID 44669459) has the molecular formula C42H45N2O3S4+ and a molecular weight of 754.10 g/mol. Its IUPAC name is 4-[2-[5-methoxy-6-methylsulfanyl-3-(2-phenylethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-6-[5-methoxy-6-methylsulfanyl-3-(2-phenylethyl)-1,3-benzothiazol-2-ylidene]hex-4-en-1-ol.

Molecular Properties

Compound Name4-[2-[5-methoxy-6-methylsulfanyl-3-(2-phenylethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-6-[5-methoxy-6-methylsulfanyl-3-(2-phenylethyl)-1,3-benzothiazol-2-ylidene]hex-4-en-1-ol
PubChem CID44669459
Molecular FormulaC42H45N2O3S4+
Molecular Weight754.10 g/mol
Exact Mass753.23
IUPAC Name4-[2-[5-methoxy-6-methylsulfanyl-3-(2-phenylethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-6-[5-methoxy-6-methylsulfanyl-3-(2-phenylethyl)-1,3-benzothiazol-2-ylidene]hex-4-en-1-ol
SMILESCOc1cc2c(cc1SC)SC(=CC=C(C=Cc1sc3cc(SC)c(OC)cc3[n+]1CCc1ccccc1)CCCO)N2CCc1ccccc1
InChIInChI=1S/C42H45N2O3S4/c1-46-35-26-33-37(28-39(35)48-3)50-41(43(33)23-21-30-12-7-5-8-13-30)19-17-32(16-11-25-45)18-20-42-44(24-22-31-14-9-6-10-15-31)34-27-36(47-2)40(49-4)29-38(34)51-42/h5-10,12-15,17-20,26-29,45H,11,16,21-25H2,1-4H3/q+1
InChIKeyKCKUKUOMRCGTRZ-UHFFFAOYSA-N
XLogP10.30
TPSA45.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.10
LogP ≤ 510.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[2-[5-methoxy-6-methylsulfanyl-3-(2-phenylethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-6-[5-methoxy-6-methylsulfanyl-3-(2-phenylethyl)-1,3-benzothiazol-2-ylidene]hex-4-en-1-ol with MolForge

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

Launch Full Analysis

Related Compounds

3-[2-[3-benzyl-5-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 134464952
3-[(2Z)-5-methoxy-6-methylsulfanyl-2-[[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
CID 58601250
(2Z)-5-phenyl-3-(2-phenylethyl)-2-[(2Z)-2-[[5-phenyl-3-(2-phenylethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazole
CID 59935600
3-[(2Z)-2-[(2Z,4E)-3-cyano-5-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propanoic acid
CID 58321832
2-[5-[3-(2-phenylethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-3-(3-phenylpropyl)-1,3-benzothiazol-3-ium
CID 159231565
4-[2-[(1E,3E,5Z)-5-[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid
CID 59958456
3-[(2Z)-2-[(2Z,4E)-3-bromo-5-[3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium
CID 71483685
N-[(5E)-2-[(E)-2-(5-methoxy-3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
CID 89391791
3-[2-[3-cyano-5-[3-(2-formyloxyethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid
CID 123782022
(2Z)-3-ethyl-2-[[(3E)-3-[(3-ethyl-5-methoxy-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2,5-dimethylcyclohexen-1-yl]methylidene]-5-methoxy-6-methylsulfanyl-1,3-benzothiazole;4-methylbenzenesulfonate
CID 136568700
3-[2-[[5,6-dimethoxy-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-pyrrol-1-yl-1,3-benzothiazol-3-yl]propane-1-sulfonate
CID 59076041
2-[2-[3-[3-(carboxymethyl)-5-methoxy-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-5-methoxy-1,3-benzothiazol-3-yl]acetic acid
CID 102573652

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-methoxy-6-methylsulfanyl-3-(2-phenylethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-6-[5-methoxy-6-methylsulfanyl-3-(2-phenylethyl)-1,3-benzothiazol-2-ylidene]hex-4-en-1-ol?
The IUPAC name of 4-[2-[5-methoxy-6-methylsulfanyl-3-(2-phenylethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-6-[5-methoxy-6-methylsulfanyl-3-(2-phenylethyl)-1,3-benzothiazol-2-ylidene]hex-4-en-1-ol (CID 44669459) is 4-[2-[5-methoxy-6-methylsulfanyl-3-(2-phenylethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-6-[5-methoxy-6-methylsulfanyl-3-(2-phenylethyl)-1,3-benzothiazol-2-ylidene]hex-4-en-1-ol.
What is the SMILES notation for 4-[2-[5-methoxy-6-methylsulfanyl-3-(2-phenylethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-6-[5-methoxy-6-methylsulfanyl-3-(2-phenylethyl)-1,3-benzothiazol-2-ylidene]hex-4-en-1-ol?
The canonical SMILES for 4-[2-[5-methoxy-6-methylsulfanyl-3-(2-phenylethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-6-[5-methoxy-6-methylsulfanyl-3-(2-phenylethyl)-1,3-benzothiazol-2-ylidene]hex-4-en-1-ol is COc1cc2c(cc1SC)SC(=CC=C(C=Cc1sc3cc(SC)c(OC)cc3[n+]1CCc1ccccc1)CCCO)N2CCc1ccccc1.
What is the InChIKey of 4-[2-[5-methoxy-6-methylsulfanyl-3-(2-phenylethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-6-[5-methoxy-6-methylsulfanyl-3-(2-phenylethyl)-1,3-benzothiazol-2-ylidene]hex-4-en-1-ol?
The InChIKey is KCKUKUOMRCGTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45N2O3S4/c1-46-35-26-33-37(28-39(35)48-3)50-41(43(33)23-21-30-12-7-5-8-13-30)19-17-32(16-11-25-45)18-20-42-44(24-22-31-14-9-6-10-15-31)34-27-36(47-2)40(49-4)29-38(34)51-42/h5-10,12-15,17-20,26-29,45H,11,16,21-25H2,1-4H3/q+1.
What are the key properties of 4-[2-[5-methoxy-6-methylsulfanyl-3-(2-phenylethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-6-[5-methoxy-6-methylsulfanyl-3-(2-phenylethyl)-1,3-benzothiazol-2-ylidene]hex-4-en-1-ol?
4-[2-[5-methoxy-6-methylsulfanyl-3-(2-phenylethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-6-[5-methoxy-6-methylsulfanyl-3-(2-phenylethyl)-1,3-benzothiazol-2-ylidene]hex-4-en-1-ol has a molecular weight of 754.10 g/mol, XLogP of 10.30, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-methoxy-6-methylsulfanyl-3-(2-phenylethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-6-[5-methoxy-6-methylsulfanyl-3-(2-phenylethyl)-1,3-benzothiazol-2-ylidene]hex-4-en-1-ol is sourced from PubChem (CID 44669459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).