6-[(2E)-2-[(2E,4E)-5-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid

C30H35N3O7S3 — CID 90243218

IUPAC6-[(2E)-2-[(2E,4E)-5-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
SMILESCN(C)S(=O)(=O)c1ccc2nc(/C=C/C=C/C=C3/N(CCCCCC(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)sc2c1
InChIInChI=1S/C30H35N3O7S3/c1-30(2)23-19-22(43(38,39)40)15-17-25(23)33(18-10-6-9-13-29(34)35)27(30)11-7-5-8-12-28-31-24-16-14-21(20-26(24)41-28)42(36,37)32(3)4/h5,7-8,11-12,14-17,19-20H,6,9-10,13,18H2,1-4H3,(H,34,35)(H,38,39,40)/b7-5+,12-8+,27-11+
InChIKeyIKFSEGBGPDSETF-FEYSXIAESA-N
MW645.83 g/mol
LogP5.69
Rot. Bonds12

About 6-[(2E)-2-[(2E,4E)-5-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid

6-[(2E)-2-[(2E,4E)-5-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid (PubChem CID 90243218) has the molecular formula C30H35N3O7S3 and a molecular weight of 645.83 g/mol. Its IUPAC name is 6-[(2E)-2-[(2E,4E)-5-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(2E)-2-[(2E,4E)-5-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
PubChem CID90243218
Molecular FormulaC30H35N3O7S3
Molecular Weight645.83 g/mol
Exact Mass645.16
IUPAC Name6-[(2E)-2-[(2E,4E)-5-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
SMILESCN(C)S(=O)(=O)c1ccc2nc(/C=C/C=C/C=C3/N(CCCCCC(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)sc2c1
InChIInChI=1S/C30H35N3O7S3/c1-30(2)23-19-22(43(38,39)40)15-17-25(23)33(18-10-6-9-13-29(34)35)27(30)11-7-5-8-12-28-31-24-16-14-21(20-26(24)41-28)42(36,37)32(3)4/h5,7-8,11-12,14-17,19-20H,6,9-10,13,18H2,1-4H3,(H,34,35)(H,38,39,40)/b7-5+,12-8+,27-11+
InChIKeyIKFSEGBGPDSETF-FEYSXIAESA-N
XLogP5.69
TPSA145.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.83
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-[(2E)-3,3-dimethyl-5-sulfo-2-[(2E,4E,6E)-7-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-1-yl]hexanoic acid
CID 135564351
6-[2-[(1E,3E,5E,7Z)-7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 126455180
6-[2-[5-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 90699822
3-[2-[7-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate
CID 171902143
1-(5-carboxypentyl)-2-[(1E,3E,5Z)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 137239707
6-[(2E)-2-[(2E,4E)-5-[(4Z)-4-[(E)-2-[methoxy(methyl)carbamoyl]but-2-enylidene]-3,3-dimethyl-5-methylidenepyrrol-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 90147853
6-[(2E)-2-[[3-[(E)-(1-butyl-3,3-dimethyl-5-sulfoindol-2-ylidene)methyl]-2,4-dioxocyclobutyl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 57096632
6-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-4-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 129303807
6-[2-[3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 123626197
6-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 129303793
sodium 1-(5-carboxypentyl)-3,3-dimethyl-2-[5-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
CID 118987355
6-[(2E)-3,3-dimethyl-5-sulfo-2-[(E)-3-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoic acid
CID 87413422

Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-2-[(2E,4E)-5-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid?
The IUPAC name of 6-[(2E)-2-[(2E,4E)-5-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid (CID 90243218) is 6-[(2E)-2-[(2E,4E)-5-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid.
What is the SMILES notation for 6-[(2E)-2-[(2E,4E)-5-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid?
The canonical SMILES for 6-[(2E)-2-[(2E,4E)-5-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid is CN(C)S(=O)(=O)c1ccc2nc(/C=C/C=C/C=C3/N(CCCCCC(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)sc2c1.
What is the InChIKey of 6-[(2E)-2-[(2E,4E)-5-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid?
The InChIKey is IKFSEGBGPDSETF-FEYSXIAESA-N. The full InChI is InChI=1S/C30H35N3O7S3/c1-30(2)23-19-22(43(38,39)40)15-17-25(23)33(18-10-6-9-13-29(34)35)27(30)11-7-5-8-12-28-31-24-16-14-21(20-26(24)41-28)42(36,37)32(3)4/h5,7-8,11-12,14-17,19-20H,6,9-10,13,18H2,1-4H3,(H,34,35)(H,38,39,40)/b7-5+,12-8+,27-11+.
What are the key properties of 6-[(2E)-2-[(2E,4E)-5-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid?
6-[(2E)-2-[(2E,4E)-5-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid has a molecular weight of 645.83 g/mol, XLogP of 5.69, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-2-[(2E,4E)-5-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid is sourced from PubChem (CID 90243218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).