3-[5-chloro-2-[[5-chloro-3-[4-[[4-[(2-ethoxy-2-oxoethyl)-(1-ethoxy-1-oxopropan-2-yl)amino]phenyl]sulfonylamino]butyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid

C37H43Cl2N4O9S4+ — CID 54282827

IUPAC3-[5-chloro-2-[[5-chloro-3-[4-[[4-[(2-ethoxy-2-oxoethyl)-(1-ethoxy-1-oxopropan-2-yl)amino]phenyl]sulfonylamino]butyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
SMILESCCOC(=O)CN(c1ccc(S(=O)(=O)NCCCCN2C(=Cc3sc4ccc(Cl)cc4[n+]3CCCS(=O)(=O)O)Sc3ccc(Cl)cc32)cc1)C(C)C(=O)OCC
InChIInChI=1S/C37H42Cl2N4O9S4/c1-4-51-36(44)24-43(25(3)37(45)52-5-2)28-11-13-29(14-12-28)56(49,50)40-17-6-7-18-41-30-21-26(38)9-15-32(30)53-34(41)23-35-42(19-8-20-55(46,47)48)31-22-27(39)10-16-33(31)54-35/h9-16,21-23,25,40H,4-8,17-20,24H2,1-3H3/p+1
InChIKeyRRZLEBPRVAWUCT-UHFFFAOYSA-O
MW886.94 g/mol
LogP6.76
Rot. Bonds19

About 3-[5-chloro-2-[[5-chloro-3-[4-[[4-[(2-ethoxy-2-oxoethyl)-(1-ethoxy-1-oxopropan-2-yl)amino]phenyl]sulfonylamino]butyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid

3-[5-chloro-2-[[5-chloro-3-[4-[[4-[(2-ethoxy-2-oxoethyl)-(1-ethoxy-1-oxopropan-2-yl)amino]phenyl]sulfonylamino]butyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid (PubChem CID 54282827) has the molecular formula C37H43Cl2N4O9S4+ and a molecular weight of 886.94 g/mol. Its IUPAC name is 3-[5-chloro-2-[[5-chloro-3-[4-[[4-[(2-ethoxy-2-oxoethyl)-(1-ethoxy-1-oxopropan-2-yl)amino]phenyl]sulfonylamino]butyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[5-chloro-2-[[5-chloro-3-[4-[[4-[(2-ethoxy-2-oxoethyl)-(1-ethoxy-1-oxopropan-2-yl)amino]phenyl]sulfonylamino]butyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
PubChem CID54282827
Molecular FormulaC37H43Cl2N4O9S4+
Molecular Weight886.94 g/mol
Exact Mass885.13
IUPAC Name3-[5-chloro-2-[[5-chloro-3-[4-[[4-[(2-ethoxy-2-oxoethyl)-(1-ethoxy-1-oxopropan-2-yl)amino]phenyl]sulfonylamino]butyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
SMILESCCOC(=O)CN(c1ccc(S(=O)(=O)NCCCCN2C(=Cc3sc4ccc(Cl)cc4[n+]3CCCS(=O)(=O)O)Sc3ccc(Cl)cc32)cc1)C(C)C(=O)OCC
InChIInChI=1S/C37H42Cl2N4O9S4/c1-4-51-36(44)24-43(25(3)37(45)52-5-2)28-11-13-29(14-12-28)56(49,50)40-17-6-7-18-41-30-21-26(38)9-15-32(30)53-34(41)23-35-42(19-8-20-55(46,47)48)31-22-27(39)10-16-33(31)54-35/h9-16,21-23,25,40H,4-8,17-20,24H2,1-3H3/p+1
InChIKeyRRZLEBPRVAWUCT-UHFFFAOYSA-O
XLogP6.76
TPSA163.50 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.94
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', '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 3-[5-chloro-2-[[5-chloro-3-[4-[[4-[(2-ethoxy-2-oxoethyl)-(1-ethoxy-1-oxopropan-2-yl)amino]phenyl]sulfonylamino]butyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid with MolForge

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Related Compounds

3-[5-chloro-2-[[5-chloro-3-(3-ethylsulfonylpropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 123829417
3-[5-chloro-2-[[5-chloro-3-[4-[2-(N-[1-[2-(4-chlorophenyl)sulfonylethoxy]-1-oxopropan-2-yl]-4-formylanilino)prop-2-enoylamino]butyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 91612051
2-(N-[7-[(2Z)-5-chloro-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]-3-oxoheptyl]-4-formylanilino)propanoic acid
CID 59916343
4-[(2Z)-5-chloro-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate
CID 177445907
2-(N-[2-[[5-chloro-2-[(Z)-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-2-oxoethyl]-4-formylanilino)propanoate
CID 20661515
2-[N-(carboxymethyl)-4-[4-[5-chloro-2-[[3-(3-sulfopropyl)-3H-1-benzothiophen-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butylsulfamoyl]anilino]propanoic acid
CID 91121512
3-[(2Z)-5-chloro-2-[(E)-3-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 13007005
(2E)-3-butyl-2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-chloro-1,3-benzothiazole
CID 20618737
3-[2-[[5-chloro-3-[[[2-(4-methyl-N-propan-2-ylanilino)acetyl]amino]methyl]-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
CID 54175548
3-[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 59033153
3-[2-[(E)-[3-(3-azaniumyloxysulfonylpropyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5-chloro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 177497065
3-[5-chloro-2-[[5-chloro-3-[(Z)-3-sulfoprop-2-enyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 59979989

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[[5-chloro-3-[4-[[4-[(2-ethoxy-2-oxoethyl)-(1-ethoxy-1-oxopropan-2-yl)amino]phenyl]sulfonylamino]butyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[5-chloro-2-[[5-chloro-3-[4-[[4-[(2-ethoxy-2-oxoethyl)-(1-ethoxy-1-oxopropan-2-yl)amino]phenyl]sulfonylamino]butyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid (CID 54282827) is 3-[5-chloro-2-[[5-chloro-3-[4-[[4-[(2-ethoxy-2-oxoethyl)-(1-ethoxy-1-oxopropan-2-yl)amino]phenyl]sulfonylamino]butyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[5-chloro-2-[[5-chloro-3-[4-[[4-[(2-ethoxy-2-oxoethyl)-(1-ethoxy-1-oxopropan-2-yl)amino]phenyl]sulfonylamino]butyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[5-chloro-2-[[5-chloro-3-[4-[[4-[(2-ethoxy-2-oxoethyl)-(1-ethoxy-1-oxopropan-2-yl)amino]phenyl]sulfonylamino]butyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid is CCOC(=O)CN(c1ccc(S(=O)(=O)NCCCCN2C(=Cc3sc4ccc(Cl)cc4[n+]3CCCS(=O)(=O)O)Sc3ccc(Cl)cc32)cc1)C(C)C(=O)OCC.
What is the InChIKey of 3-[5-chloro-2-[[5-chloro-3-[4-[[4-[(2-ethoxy-2-oxoethyl)-(1-ethoxy-1-oxopropan-2-yl)amino]phenyl]sulfonylamino]butyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid?
The InChIKey is RRZLEBPRVAWUCT-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H42Cl2N4O9S4/c1-4-51-36(44)24-43(25(3)37(45)52-5-2)28-11-13-29(14-12-28)56(49,50)40-17-6-7-18-41-30-21-26(38)9-15-32(30)53-34(41)23-35-42(19-8-20-55(46,47)48)31-22-27(39)10-16-33(31)54-35/h9-16,21-23,25,40H,4-8,17-20,24H2,1-3H3/p+1.
What are the key properties of 3-[5-chloro-2-[[5-chloro-3-[4-[[4-[(2-ethoxy-2-oxoethyl)-(1-ethoxy-1-oxopropan-2-yl)amino]phenyl]sulfonylamino]butyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid?
3-[5-chloro-2-[[5-chloro-3-[4-[[4-[(2-ethoxy-2-oxoethyl)-(1-ethoxy-1-oxopropan-2-yl)amino]phenyl]sulfonylamino]butyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid has a molecular weight of 886.94 g/mol, XLogP of 6.76, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[[5-chloro-3-[4-[[4-[(2-ethoxy-2-oxoethyl)-(1-ethoxy-1-oxopropan-2-yl)amino]phenyl]sulfonylamino]butyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 54282827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).