1-[10-methyl-2-[2-[[10-methyl-3-(sulfomethyl)-[1,3]oxazolo[5,4-b]phenothiazin-2-ylidene]methyl]but-1-enyl]-[1,3]oxazolo[5,4-b]phenothiazin-3-ium-3-yl]buta-1,2,3-triene-1-sulfonic acid

C38H31N4O8S4+ — CID 59044394

IUPAC1-[10-methyl-2-[2-[[10-methyl-3-(sulfomethyl)-[1,3]oxazolo[5,4-b]phenothiazin-2-ylidene]methyl]but-1-enyl]-[1,3]oxazolo[5,4-b]phenothiazin-3-ium-3-yl]buta-1,2,3-triene-1-sulfonic acid
SMILESC=C=C=C([n+]1c(C=C(C=C2Oc3cc4c(cc3N2CS(=O)(=O)O)Sc2ccccc2N4C)CC)oc2cc3c(cc21)Sc1ccccc1N3C)S(=O)(=O)O
InChIInChI=1S/C38H30N4O8S4/c1-5-11-38(54(46,47)48)42-27-21-35-29(40(4)25-13-8-10-15-33(25)52-35)19-31(27)50-37(42)17-23(6-2)16-36-41(22-53(43,44)45)26-20-34-28(18-30(26)49-36)39(3)24-12-7-9-14-32(24)51-34/h7-10,12-21H,1,6,22H2,2-4H3,(H-,43,44,45,46,47,48)/p+1
InChIKeySULQPNAZVTUMLD-UHFFFAOYSA-O
MW799.95 g/mol
LogP8.19
Rot. Bonds7

About 1-[10-methyl-2-[2-[[10-methyl-3-(sulfomethyl)-[1,3]oxazolo[5,4-b]phenothiazin-2-ylidene]methyl]but-1-enyl]-[1,3]oxazolo[5,4-b]phenothiazin-3-ium-3-yl]buta-1,2,3-triene-1-sulfonic acid

1-[10-methyl-2-[2-[[10-methyl-3-(sulfomethyl)-[1,3]oxazolo[5,4-b]phenothiazin-2-ylidene]methyl]but-1-enyl]-[1,3]oxazolo[5,4-b]phenothiazin-3-ium-3-yl]buta-1,2,3-triene-1-sulfonic acid (PubChem CID 59044394) has the molecular formula C38H31N4O8S4+ and a molecular weight of 799.95 g/mol. Its IUPAC name is 1-[10-methyl-2-[2-[[10-methyl-3-(sulfomethyl)-[1,3]oxazolo[5,4-b]phenothiazin-2-ylidene]methyl]but-1-enyl]-[1,3]oxazolo[5,4-b]phenothiazin-3-ium-3-yl]buta-1,2,3-triene-1-sulfonic acid.

Molecular Properties

Compound Name1-[10-methyl-2-[2-[[10-methyl-3-(sulfomethyl)-[1,3]oxazolo[5,4-b]phenothiazin-2-ylidene]methyl]but-1-enyl]-[1,3]oxazolo[5,4-b]phenothiazin-3-ium-3-yl]buta-1,2,3-triene-1-sulfonic acid
PubChem CID59044394
Molecular FormulaC38H31N4O8S4+
Molecular Weight799.95 g/mol
Exact Mass799.10
IUPAC Name1-[10-methyl-2-[2-[[10-methyl-3-(sulfomethyl)-[1,3]oxazolo[5,4-b]phenothiazin-2-ylidene]methyl]but-1-enyl]-[1,3]oxazolo[5,4-b]phenothiazin-3-ium-3-yl]buta-1,2,3-triene-1-sulfonic acid
SMILESC=C=C=C([n+]1c(C=C(C=C2Oc3cc4c(cc3N2CS(=O)(=O)O)Sc2ccccc2N4C)CC)oc2cc3c(cc21)Sc1ccccc1N3C)S(=O)(=O)O
InChIInChI=1S/C38H30N4O8S4/c1-5-11-38(54(46,47)48)42-27-21-35-29(40(4)25-13-8-10-15-33(25)52-35)19-31(27)50-37(42)17-23(6-2)16-36-41(22-53(43,44)45)26-20-34-28(18-30(26)49-36)39(3)24-12-7-9-14-32(24)51-34/h7-10,12-21H,1,6,22H2,2-4H3,(H-,43,44,45,46,47,48)/p+1
InChIKeySULQPNAZVTUMLD-UHFFFAOYSA-O
XLogP8.19
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.95
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-[10-methyl-2-[2-[[10-methyl-3-(sulfomethyl)-[1,3]oxazolo[5,4-b]phenothiazin-2-ylidene]methyl]but-1-enyl]-[1,3]oxazolo[5,4-b]phenothiazin-3-ium-3-yl]buta-1,2,3-triene-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

potassium 1-[2-[2-[[3-(sulfonatomethyl)-[1,4]benzodithiino[2,3-f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]-[1,4]benzodithiino[2,3-f][1,3]benzoxazol-3-ium-3-yl]buta-1,2,3-triene-1-sulfonate
CID 59044487
[5-chloro-2-[2-[[5-methyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate;ethene
CID 91469511
1-[2-[2-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonic acid
CID 59044413
[5-phenyl-2-[(Z)-2-[(E)-[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]methanesulfonic acid
CID 59889873
3-[2-[(E)-2-[(Z)-(3-ethylbenzo[f][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[f][1,3]benzoxazol-3-ium-3-yl]propane-1-sulfonic acid
CID 14344129
[5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methanesulfonate
CID 59943181
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
1-[2-[4-methoxy-4-oxo-2-[[1-(sulfomethyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonic acid
CID 59044457
1-[2-[2-(cyanomethyl)-3-[1-(sulfomethyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonic acid
CID 59044443
[2-[2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]methanesulfonic acid
CID 72612159
[(2Z)-2-[(2E)-2-[[1-(sulfomethyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzoxazol-1-yl]methanesulfonic acid
CID 20697759
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

Frequently Asked Questions

What is the IUPAC name of 1-[10-methyl-2-[2-[[10-methyl-3-(sulfomethyl)-[1,3]oxazolo[5,4-b]phenothiazin-2-ylidene]methyl]but-1-enyl]-[1,3]oxazolo[5,4-b]phenothiazin-3-ium-3-yl]buta-1,2,3-triene-1-sulfonic acid?
The IUPAC name of 1-[10-methyl-2-[2-[[10-methyl-3-(sulfomethyl)-[1,3]oxazolo[5,4-b]phenothiazin-2-ylidene]methyl]but-1-enyl]-[1,3]oxazolo[5,4-b]phenothiazin-3-ium-3-yl]buta-1,2,3-triene-1-sulfonic acid (CID 59044394) is 1-[10-methyl-2-[2-[[10-methyl-3-(sulfomethyl)-[1,3]oxazolo[5,4-b]phenothiazin-2-ylidene]methyl]but-1-enyl]-[1,3]oxazolo[5,4-b]phenothiazin-3-ium-3-yl]buta-1,2,3-triene-1-sulfonic acid.
What is the SMILES notation for 1-[10-methyl-2-[2-[[10-methyl-3-(sulfomethyl)-[1,3]oxazolo[5,4-b]phenothiazin-2-ylidene]methyl]but-1-enyl]-[1,3]oxazolo[5,4-b]phenothiazin-3-ium-3-yl]buta-1,2,3-triene-1-sulfonic acid?
The canonical SMILES for 1-[10-methyl-2-[2-[[10-methyl-3-(sulfomethyl)-[1,3]oxazolo[5,4-b]phenothiazin-2-ylidene]methyl]but-1-enyl]-[1,3]oxazolo[5,4-b]phenothiazin-3-ium-3-yl]buta-1,2,3-triene-1-sulfonic acid is C=C=C=C([n+]1c(C=C(C=C2Oc3cc4c(cc3N2CS(=O)(=O)O)Sc2ccccc2N4C)CC)oc2cc3c(cc21)Sc1ccccc1N3C)S(=O)(=O)O.
What is the InChIKey of 1-[10-methyl-2-[2-[[10-methyl-3-(sulfomethyl)-[1,3]oxazolo[5,4-b]phenothiazin-2-ylidene]methyl]but-1-enyl]-[1,3]oxazolo[5,4-b]phenothiazin-3-ium-3-yl]buta-1,2,3-triene-1-sulfonic acid?
The InChIKey is SULQPNAZVTUMLD-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H30N4O8S4/c1-5-11-38(54(46,47)48)42-27-21-35-29(40(4)25-13-8-10-15-33(25)52-35)19-31(27)50-37(42)17-23(6-2)16-36-41(22-53(43,44)45)26-20-34-28(18-30(26)49-36)39(3)24-12-7-9-14-32(24)51-34/h7-10,12-21H,1,6,22H2,2-4H3,(H-,43,44,45,46,47,48)/p+1.
What are the key properties of 1-[10-methyl-2-[2-[[10-methyl-3-(sulfomethyl)-[1,3]oxazolo[5,4-b]phenothiazin-2-ylidene]methyl]but-1-enyl]-[1,3]oxazolo[5,4-b]phenothiazin-3-ium-3-yl]buta-1,2,3-triene-1-sulfonic acid?
1-[10-methyl-2-[2-[[10-methyl-3-(sulfomethyl)-[1,3]oxazolo[5,4-b]phenothiazin-2-ylidene]methyl]but-1-enyl]-[1,3]oxazolo[5,4-b]phenothiazin-3-ium-3-yl]buta-1,2,3-triene-1-sulfonic acid has a molecular weight of 799.95 g/mol, XLogP of 8.19, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-methyl-2-[2-[[10-methyl-3-(sulfomethyl)-[1,3]oxazolo[5,4-b]phenothiazin-2-ylidene]methyl]but-1-enyl]-[1,3]oxazolo[5,4-b]phenothiazin-3-ium-3-yl]buta-1,2,3-triene-1-sulfonic acid is sourced from PubChem (CID 59044394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).