4-[5,6-bis(methylsulfanyl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid

C33H37N2O7S5+ — CID 58996154

IUPAC4-[5,6-bis(methylsulfanyl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid
SMILESCCC(=Cc1sc2cc(SC)c(SC)cc2[n+]1CCCCS(=O)(=O)O)C=C1Oc2ccc(-c3ccccc3)cc2N1CCS(=O)(=O)O
InChIInChI=1S/C33H36N2O7S5/c1-4-23(19-33-35(14-8-9-16-46(36,37)38)27-21-30(43-2)31(44-3)22-29(27)45-33)18-32-34(15-17-47(39,40)41)26-20-25(12-13-28(26)42-32)24-10-6-5-7-11-24/h5-7,10-13,18-22H,4,8-9,14-17H2,1-3H3,(H-,36,37,38,39,40,41)/p+1
InChIKeyBOOBUOOVSZLNDY-UHFFFAOYSA-O
MW734.00 g/mol
LogP7.39
Rot. Bonds14

About 4-[5,6-bis(methylsulfanyl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid

4-[5,6-bis(methylsulfanyl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid (PubChem CID 58996154) has the molecular formula C33H37N2O7S5+ and a molecular weight of 734.00 g/mol. Its IUPAC name is 4-[5,6-bis(methylsulfanyl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[5,6-bis(methylsulfanyl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid
PubChem CID58996154
Molecular FormulaC33H37N2O7S5+
Molecular Weight734.00 g/mol
Exact Mass733.12
IUPAC Name4-[5,6-bis(methylsulfanyl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid
SMILESCCC(=Cc1sc2cc(SC)c(SC)cc2[n+]1CCCCS(=O)(=O)O)C=C1Oc2ccc(-c3ccccc3)cc2N1CCS(=O)(=O)O
InChIInChI=1S/C33H36N2O7S5/c1-4-23(19-33-35(14-8-9-16-46(36,37)38)27-21-30(43-2)31(44-3)22-29(27)45-33)18-32-34(15-17-47(39,40)41)26-20-25(12-13-28(26)42-32)24-10-6-5-7-11-24/h5-7,10-13,18-22H,4,8-9,14-17H2,1-3H3,(H-,36,37,38,39,40,41)/p+1
InChIKeyBOOBUOOVSZLNDY-UHFFFAOYSA-O
XLogP7.39
TPSA125.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.00
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[5,6-bis(methylsulfanyl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid with MolForge

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Related Compounds

3-[(2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 59885153
4-[5,6-dimethyl-2-[2-methyl-3-[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid
CID 72602094
CID 170839938
CID 170839938
4-[(2Z)-2-[2-[[6-methoxy-5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonic acid
CID 59960194
3-[2-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
CID 72605394
3-[(2Z)-2-[(2E)-2-[[3-[2-oxo-2-(sulfoamino)ethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
CID 59392270
4-[5-phenyl-2-[2-[[1-(sulfomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid
CID 59886181
4-[2-[2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonic acid
CID 59038661
3-[(2E)-5-phenyl-2-[2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
CID 45048256
3-[5-chloro-2-[2-[[5,6-dichloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
CID 54508861
sodium 4-[5-bromo-2-[(E)-2-[(Z)-[5-bromo-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate
CID 59941801
3-[2-[2-[[3-[1-oxo-1-(propylamino)hexan-2-yl]-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
CID 91487251

Frequently Asked Questions

What is the IUPAC name of 4-[5,6-bis(methylsulfanyl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[5,6-bis(methylsulfanyl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid (CID 58996154) is 4-[5,6-bis(methylsulfanyl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[5,6-bis(methylsulfanyl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[5,6-bis(methylsulfanyl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid is CCC(=Cc1sc2cc(SC)c(SC)cc2[n+]1CCCCS(=O)(=O)O)C=C1Oc2ccc(-c3ccccc3)cc2N1CCS(=O)(=O)O.
What is the InChIKey of 4-[5,6-bis(methylsulfanyl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid?
The InChIKey is BOOBUOOVSZLNDY-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H36N2O7S5/c1-4-23(19-33-35(14-8-9-16-46(36,37)38)27-21-30(43-2)31(44-3)22-29(27)45-33)18-32-34(15-17-47(39,40)41)26-20-25(12-13-28(26)42-32)24-10-6-5-7-11-24/h5-7,10-13,18-22H,4,8-9,14-17H2,1-3H3,(H-,36,37,38,39,40,41)/p+1.
What are the key properties of 4-[5,6-bis(methylsulfanyl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid?
4-[5,6-bis(methylsulfanyl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid has a molecular weight of 734.00 g/mol, XLogP of 7.39, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,6-bis(methylsulfanyl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 58996154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).