6-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,4-dihydroxycyclobut-2-en-1-yl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid

C31H36N2O7S2 — CID 173274118

IUPAC6-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,4-dihydroxycyclobut-2-en-1-yl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
SMILESCCN1C(=CC2=C(O)C(C=C3N(CCCCCC(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)C2O)Sc2ccccc21
InChIInChI=1S/C31H36N2O7S2/c1-4-32-24-10-7-8-11-25(24)41-27(32)18-21-29(36)20(30(21)37)17-26-31(2,3)22-16-19(42(38,39)40)13-14-23(22)33(26)15-9-5-6-12-28(34)35/h7-8,10-11,13-14,16-18,20,29,36-37H,4-6,9,12,15H2,1-3H3,(H,34,35)(H,38,39,40)
InChIKeyIZUBMCGKHXONFV-UHFFFAOYSA-N
MW612.77 g/mol
LogP5.84
Rot. Bonds10

About 6-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,4-dihydroxycyclobut-2-en-1-yl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid

6-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,4-dihydroxycyclobut-2-en-1-yl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid (PubChem CID 173274118) has the molecular formula C31H36N2O7S2 and a molecular weight of 612.77 g/mol. Its IUPAC name is 6-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,4-dihydroxycyclobut-2-en-1-yl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,4-dihydroxycyclobut-2-en-1-yl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
PubChem CID173274118
Molecular FormulaC31H36N2O7S2
Molecular Weight612.77 g/mol
Exact Mass612.20
IUPAC Name6-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,4-dihydroxycyclobut-2-en-1-yl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
SMILESCCN1C(=CC2=C(O)C(C=C3N(CCCCCC(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)C2O)Sc2ccccc21
InChIInChI=1S/C31H36N2O7S2/c1-4-32-24-10-7-8-11-25(24)41-27(32)18-21-29(36)20(30(21)37)17-26-31(2,3)22-16-19(42(38,39)40)13-14-23(22)33(26)15-9-5-6-12-28(34)35/h7-8,10-11,13-14,16-18,20,29,36-37H,4-6,9,12,15H2,1-3H3,(H,34,35)(H,38,39,40)
InChIKeyIZUBMCGKHXONFV-UHFFFAOYSA-N
XLogP5.84
TPSA138.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.77
LogP ≤ 55.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,4-dihydroxycyclobut-2-en-1-yl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid with MolForge

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Related Compounds

2-[[2,4-dihydroxy-3-[[1-(5-hydroxypentyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-yl]methylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 173286950
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
2-[2-[[3-[[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]methyl]-2,4-dihydroxycyclobuten-1-yl]methylidene]-3,3-dimethyl-1-(4-sulfobutyl)indol-5-yl]acetic acid
CID 173274008
6-[(2E)-2-[[3-[(Z)-(1-benzyl-3,3-dimethyl-5-sulfoindol-2-ylidene)methyl]-2,4-dioxocyclobutyl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 57322122
6-[2-[[3-[(3,3-dimethyl-5-sulfoindol-2-yl)methyl]-2-hydroxy-4-oxocyclobutyl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 91403161
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
6-[(2Z)-2-[[(3E)-3-[[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 13008127
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
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
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
7-[1-methyl-6-sulfo-3-(3-sulfopropyl)-2-[(1E,3E,5E)-5-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]inden-1-yl]heptanoic acid
CID 59894135

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,4-dihydroxycyclobut-2-en-1-yl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid?
The IUPAC name of 6-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,4-dihydroxycyclobut-2-en-1-yl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid (CID 173274118) is 6-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,4-dihydroxycyclobut-2-en-1-yl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid.
What is the SMILES notation for 6-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,4-dihydroxycyclobut-2-en-1-yl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid?
The canonical SMILES for 6-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,4-dihydroxycyclobut-2-en-1-yl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid is CCN1C(=CC2=C(O)C(C=C3N(CCCCCC(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)C2O)Sc2ccccc21.
What is the InChIKey of 6-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,4-dihydroxycyclobut-2-en-1-yl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid?
The InChIKey is IZUBMCGKHXONFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O7S2/c1-4-32-24-10-7-8-11-25(24)41-27(32)18-21-29(36)20(30(21)37)17-26-31(2,3)22-16-19(42(38,39)40)13-14-23(22)33(26)15-9-5-6-12-28(34)35/h7-8,10-11,13-14,16-18,20,29,36-37H,4-6,9,12,15H2,1-3H3,(H,34,35)(H,38,39,40).
What are the key properties of 6-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,4-dihydroxycyclobut-2-en-1-yl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid?
6-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,4-dihydroxycyclobut-2-en-1-yl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid has a molecular weight of 612.77 g/mol, XLogP of 5.84, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,4-dihydroxycyclobut-2-en-1-yl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid is sourced from PubChem (CID 173274118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).