5,6-dimethyl-2-[(2E)-2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2'-sulfonic acid

C33H36N2O7S3+2 — CID 59902169

IUPAC5,6-dimethyl-2-[(2E)-2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2'-sulfonic acid
SMILESCC/C(C=C1Sc2cc(C)c(C)cc2[N+]12CCCC2S(=O)(=O)O)=C\c1oc2ccc(-c3ccccc3)cc2[n+]1CCS(=O)(=O)O
InChIInChI=1S/C33H34N2O7S3/c1-4-24(20-32-35(15-8-11-33(35)45(39,40)41)28-17-22(2)23(3)18-30(28)43-32)19-31-34(14-16-44(36,37)38)27-21-26(12-13-29(27)42-31)25-9-6-5-7-10-25/h5-7,9-10,12-13,17-21,33H,4,8,11,14-16H2,1-3H3/p+2/b24-19+,32-20?
InChIKeyLLLRSRZONPWPHS-NHGASEPHSA-P
MW668.86 g/mol
LogP6.65
Rot. Bonds8

About 5,6-dimethyl-2-[(2E)-2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2'-sulfonic acid

5,6-dimethyl-2-[(2E)-2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2'-sulfonic acid (PubChem CID 59902169) has the molecular formula C33H36N2O7S3+2 and a molecular weight of 668.86 g/mol. Its IUPAC name is 5,6-dimethyl-2-[(2E)-2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2'-sulfonic acid.

Molecular Properties

Compound Name5,6-dimethyl-2-[(2E)-2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2'-sulfonic acid
PubChem CID59902169
Molecular FormulaC33H36N2O7S3+2
Molecular Weight668.86 g/mol
Exact Mass668.17
IUPAC Name5,6-dimethyl-2-[(2E)-2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2'-sulfonic acid
SMILESCC/C(C=C1Sc2cc(C)c(C)cc2[N+]12CCCC2S(=O)(=O)O)=C\c1oc2ccc(-c3ccccc3)cc2[n+]1CCS(=O)(=O)O
InChIInChI=1S/C33H34N2O7S3/c1-4-24(20-32-35(15-8-11-33(35)45(39,40)41)28-17-22(2)23(3)18-30(28)43-32)19-31-34(14-16-44(36,37)38)27-21-26(12-13-29(27)42-31)25-9-6-5-7-10-25/h5-7,9-10,12-13,17-21,33H,4,8,11,14-16H2,1-3H3/p+2/b24-19+,32-20?
InChIKeyLLLRSRZONPWPHS-NHGASEPHSA-P
XLogP6.65
TPSA125.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.86
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-[2-(trioxidanylsulfanyl)ethyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid
CID 59111119
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-[(2E)-5-methyl-2-[(2E)-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 90474452
N,N-diethylethanamine;2'-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]spiro[azetidin-1-ium-1,1'-benzo[e][1,3]benzothiazol-1-ium]-2-sulfonate
CID 159329326
(2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid
CID 59111149
2-[2-[[3-[6-(2-aminoethylamino)-6-oxohexyl]-5-phenyl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-phenylspiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid
CID 59106343
4-[5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid
CID 59875433
CID 170853610
CID 170853610
4-[2-[2-[[5-chloro-3-(3-sulfopropyl)-3a,7a-dihydro-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-2-sulfonic acid
CID 173497106
sodium 3-[(2E)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 88607230
sodium 3-[(2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 6438084
sodium 3-[(2E)-5-phenyl-2-[(2Z)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 43834516

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-[(2E)-2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2'-sulfonic acid?
The IUPAC name of 5,6-dimethyl-2-[(2E)-2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2'-sulfonic acid (CID 59902169) is 5,6-dimethyl-2-[(2E)-2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2'-sulfonic acid.
What is the SMILES notation for 5,6-dimethyl-2-[(2E)-2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2'-sulfonic acid?
The canonical SMILES for 5,6-dimethyl-2-[(2E)-2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2'-sulfonic acid is CC/C(C=C1Sc2cc(C)c(C)cc2[N+]12CCCC2S(=O)(=O)O)=C\c1oc2ccc(-c3ccccc3)cc2[n+]1CCS(=O)(=O)O.
What is the InChIKey of 5,6-dimethyl-2-[(2E)-2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2'-sulfonic acid?
The InChIKey is LLLRSRZONPWPHS-NHGASEPHSA-P. The full InChI is InChI=1S/C33H34N2O7S3/c1-4-24(20-32-35(15-8-11-33(35)45(39,40)41)28-17-22(2)23(3)18-30(28)43-32)19-31-34(14-16-44(36,37)38)27-21-26(12-13-29(27)42-31)25-9-6-5-7-10-25/h5-7,9-10,12-13,17-21,33H,4,8,11,14-16H2,1-3H3/p+2/b24-19+,32-20?.
What are the key properties of 5,6-dimethyl-2-[(2E)-2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2'-sulfonic acid?
5,6-dimethyl-2-[(2E)-2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2'-sulfonic acid has a molecular weight of 668.86 g/mol, XLogP of 6.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-[(2E)-2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2'-sulfonic acid is sourced from PubChem (CID 59902169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).