3-[2-[[5-(methylsulfonylcarbamoyl)-3-[6-oxo-6-[1-[5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]pentylamino]hexyl]-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate

C63H62N6O11S6 — CID 59098840

IUPAC3-[2-[[5-(methylsulfonylcarbamoyl)-3-[6-oxo-6-[1-[5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]pentylamino]hexyl]-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate
SMILESCCCCC(NC(=O)CCCCCN1C(=Cc2oc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)[O-])Sc2ccc(C(=O)NS(C)(=O)=O)cc21)N1C(=Cc2sc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)[O-])Sc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C63H62N6O11S6/c1-3-4-23-55(69-50-38-45(42-17-7-5-8-18-42)27-30-53(50)82-60(69)41-59-68(35-16-37-86(77,78)79)62-48-22-13-11-20-44(48)26-32-54(62)83-59)64-56(70)24-9-6-14-33-66-49-39-46(63(71)65-84(2,72)73)28-31-52(49)81-58(66)40-57-67(34-15-36-85(74,75)76)61-47-21-12-10-19-43(47)25-29-51(61)80-57/h5,7-8,10-13,17-22,25-32,38-41,55H,3-4,6,9,14-16,23-24,33-37H2,1-2H3,(H2-2,64,65,70,71,74,75,76,77,78,79)
InChIKeyUCZRFVGRVSDTCW-UHFFFAOYSA-N
MW1271.62 g/mol
LogP11.47
Rot. Bonds24

About 3-[2-[[5-(methylsulfonylcarbamoyl)-3-[6-oxo-6-[1-[5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]pentylamino]hexyl]-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate

3-[2-[[5-(methylsulfonylcarbamoyl)-3-[6-oxo-6-[1-[5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]pentylamino]hexyl]-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 59098840) has the molecular formula C63H62N6O11S6 and a molecular weight of 1271.62 g/mol. Its IUPAC name is 3-[2-[[5-(methylsulfonylcarbamoyl)-3-[6-oxo-6-[1-[5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]pentylamino]hexyl]-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-[[5-(methylsulfonylcarbamoyl)-3-[6-oxo-6-[1-[5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]pentylamino]hexyl]-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate
PubChem CID59098840
Molecular FormulaC63H62N6O11S6
Molecular Weight1271.62 g/mol
Exact Mass1270.28
IUPAC Name3-[2-[[5-(methylsulfonylcarbamoyl)-3-[6-oxo-6-[1-[5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]pentylamino]hexyl]-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate
SMILESCCCCC(NC(=O)CCCCCN1C(=Cc2oc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)[O-])Sc2ccc(C(=O)NS(C)(=O)=O)cc21)N1C(=Cc2sc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)[O-])Sc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C63H62N6O11S6/c1-3-4-23-55(69-50-38-45(42-17-7-5-8-18-42)27-30-53(50)82-60(69)41-59-68(35-16-37-86(77,78)79)62-48-22-13-11-20-44(48)26-32-54(62)83-59)64-56(70)24-9-6-14-33-66-49-39-46(63(71)65-84(2,72)73)28-31-52(49)81-58(66)40-57-67(34-15-36-85(74,75)76)61-47-21-12-10-19-43(47)25-29-51(61)80-57/h5,7-8,10-13,17-22,25-32,38-41,55H,3-4,6,9,14-16,23-24,33-37H2,1-2H3,(H2-2,64,65,70,71,74,75,76,77,78,79)
InChIKeyUCZRFVGRVSDTCW-UHFFFAOYSA-N
XLogP11.47
TPSA234.12 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001271.62
LogP ≤ 511.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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-[2-[[5-(methylsulfonylcarbamoyl)-3-[6-oxo-6-[1-[5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]pentylamino]hexyl]-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate with MolForge

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Related Compounds

CID 161929645
CID 161929645
3-[2-[[5-Phenyl-3-(4-sulfinooxybutyl)-1,3-benzoxazol-3-ium-2-yl]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
CID 20722447
3-[2-[[3-(Carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;3-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate;2-[2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate
CID 53704526
3-ethyl-2-methyl-1,3-benzothiazol-3-ium;[2-[(E)-prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate
CID 53832703
2-[(Z)-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium;3,5-dimethyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-1,3-benzoxazole
CID 54010095
4-[2-[(5-methoxy-3-pentyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonate;3-[(2Z)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
CID 54027078
3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-[2-[(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;2-[2-[(Z)-2-[(3-ethyl-5-phenyl-2H-1,3-benzoxazol-2-yl)methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonate
CID 54085429
4-[5-bromo-2-[2-[(5-bromo-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid;4-[2-[(E)-2-[(Z)-(3-ethylbenzo[f][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]butane-2-sulfonic acid;2-[2-[2-[(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid
CID 54110849
[5-chloro-2-[(1E,3E)-penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;[5-chloro-2-[(E)-prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;(5E)-1,3-diethyl-5-ethylidene-2-sulfanylideneimidazolidin-4-one;[2-[(E)-prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate
CID 54112916
3-[2-[[3-(Carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;3-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate;3-[2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 54167632
4-[(2Z)-5,6-dimethyl-2-[(2E)-2-[[3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid;N-[4-[ethyl(methyl)amino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine;5-[(2Z)-2-[(2E)-2-[[1-(4-sulfopentyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]pentane-2-sulfonic acid
CID 54270556
3-[2-[3-Ethyl-5-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)pent-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid
CID 54384544

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-(methylsulfonylcarbamoyl)-3-[6-oxo-6-[1-[5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]pentylamino]hexyl]-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate?
The IUPAC name of 3-[2-[[5-(methylsulfonylcarbamoyl)-3-[6-oxo-6-[1-[5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]pentylamino]hexyl]-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate (CID 59098840) is 3-[2-[[5-(methylsulfonylcarbamoyl)-3-[6-oxo-6-[1-[5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]pentylamino]hexyl]-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[2-[[5-(methylsulfonylcarbamoyl)-3-[6-oxo-6-[1-[5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]pentylamino]hexyl]-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate?
The canonical SMILES for 3-[2-[[5-(methylsulfonylcarbamoyl)-3-[6-oxo-6-[1-[5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]pentylamino]hexyl]-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate is CCCCC(NC(=O)CCCCCN1C(=Cc2oc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)[O-])Sc2ccc(C(=O)NS(C)(=O)=O)cc21)N1C(=Cc2sc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)[O-])Sc2ccc(-c3ccccc3)cc21.
What is the InChIKey of 3-[2-[[5-(methylsulfonylcarbamoyl)-3-[6-oxo-6-[1-[5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]pentylamino]hexyl]-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate?
The InChIKey is UCZRFVGRVSDTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H62N6O11S6/c1-3-4-23-55(69-50-38-45(42-17-7-5-8-18-42)27-30-53(50)82-60(69)41-59-68(35-16-37-86(77,78)79)62-48-22-13-11-20-44(48)26-32-54(62)83-59)64-56(70)24-9-6-14-33-66-49-39-46(63(71)65-84(2,72)73)28-31-52(49)81-58(66)40-57-67(34-15-36-85(74,75)76)61-47-21-12-10-19-43(47)25-29-51(61)80-57/h5,7-8,10-13,17-22,25-32,38-41,55H,3-4,6,9,14-16,23-24,33-37H2,1-2H3,(H2-2,64,65,70,71,74,75,76,77,78,79).
What are the key properties of 3-[2-[[5-(methylsulfonylcarbamoyl)-3-[6-oxo-6-[1-[5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]pentylamino]hexyl]-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate?
3-[2-[[5-(methylsulfonylcarbamoyl)-3-[6-oxo-6-[1-[5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]pentylamino]hexyl]-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 1271.62 g/mol, XLogP of 11.47, 24 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-(methylsulfonylcarbamoyl)-3-[6-oxo-6-[1-[5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]pentylamino]hexyl]-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 59098840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).