3-[2-[2-[[3-[1-oxo-1-(propylamino)hexan-2-yl]-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

C43H48N3O5S2+ — CID 91487251

IUPAC3-[2-[2-[[3-[1-oxo-1-(propylamino)hexan-2-yl]-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
SMILESCCCCC(C(=O)NCCC)[n+]1c(C=C(C=C2Oc3ccc(-c4ccccc4)cc3N2CCCS(=O)(=O)O)CC)sc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C43H47N3O5S2/c1-4-7-19-36(43(47)44-24-5-2)46-38-30-35(33-17-12-9-13-18-33)21-23-40(38)52-42(46)28-31(6-3)27-41-45(25-14-26-53(48,49)50)37-29-34(20-22-39(37)51-41)32-15-10-8-11-16-32/h8-13,15-18,20-23,27-30,36H,4-7,14,19,24-26H2,1-3H3,(H-,44,47,48,49,50)/p+1
InChIKeyKMXKZPFOFDGHDR-UHFFFAOYSA-O
MW751.01 g/mol
LogP9.59
Rot. Bonds16

About 3-[2-[2-[[3-[1-oxo-1-(propylamino)hexan-2-yl]-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

3-[2-[2-[[3-[1-oxo-1-(propylamino)hexan-2-yl]-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid (PubChem CID 91487251) has the molecular formula C43H48N3O5S2+ and a molecular weight of 751.01 g/mol. Its IUPAC name is 3-[2-[2-[[3-[1-oxo-1-(propylamino)hexan-2-yl]-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-[2-[[3-[1-oxo-1-(propylamino)hexan-2-yl]-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
PubChem CID91487251
Molecular FormulaC43H48N3O5S2+
Molecular Weight751.01 g/mol
Exact Mass750.30
IUPAC Name3-[2-[2-[[3-[1-oxo-1-(propylamino)hexan-2-yl]-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
SMILESCCCCC(C(=O)NCCC)[n+]1c(C=C(C=C2Oc3ccc(-c4ccccc4)cc3N2CCCS(=O)(=O)O)CC)sc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C43H47N3O5S2/c1-4-7-19-36(43(47)44-24-5-2)46-38-30-35(33-17-12-9-13-18-33)21-23-40(38)52-42(46)28-31(6-3)27-41-45(25-14-26-53(48,49)50)37-29-34(20-22-39(37)51-41)32-15-10-8-11-16-32/h8-13,15-18,20-23,27-30,36H,4-7,14,19,24-26H2,1-3H3,(H-,44,47,48,49,50)/p+1
InChIKeyKMXKZPFOFDGHDR-UHFFFAOYSA-O
XLogP9.59
TPSA99.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.01
LogP ≤ 59.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-[2-[[3-[1-oxo-1-(propylamino)hexan-2-yl]-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid with MolForge

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Related Compounds

3-[2-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
CID 72605394
3-[(2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 59885153
3-[(2Z)-2-[(2E)-2-[[3-[2-oxo-2-(sulfoamino)ethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
CID 59392270
4-[5-phenyl-2-[2-[[1-(sulfomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid
CID 59886181
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
4-[5,6-bis(methylsulfanyl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid
CID 58996154
CID 170839938
CID 170839938
2-oxo-3-[2-[2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 123629080
4-[(2Z)-2-[2-[[6-methoxy-5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonic acid
CID 59960194
CID 170853610
CID 170853610
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
4-[2-[2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonic acid
CID 59038661

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[[3-[1-oxo-1-(propylamino)hexan-2-yl]-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[2-[2-[[3-[1-oxo-1-(propylamino)hexan-2-yl]-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid (CID 91487251) is 3-[2-[2-[[3-[1-oxo-1-(propylamino)hexan-2-yl]-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-[2-[[3-[1-oxo-1-(propylamino)hexan-2-yl]-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-[2-[[3-[1-oxo-1-(propylamino)hexan-2-yl]-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid is CCCCC(C(=O)NCCC)[n+]1c(C=C(C=C2Oc3ccc(-c4ccccc4)cc3N2CCCS(=O)(=O)O)CC)sc2ccc(-c3ccccc3)cc21.
What is the InChIKey of 3-[2-[2-[[3-[1-oxo-1-(propylamino)hexan-2-yl]-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?
The InChIKey is KMXKZPFOFDGHDR-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H47N3O5S2/c1-4-7-19-36(43(47)44-24-5-2)46-38-30-35(33-17-12-9-13-18-33)21-23-40(38)52-42(46)28-31(6-3)27-41-45(25-14-26-53(48,49)50)37-29-34(20-22-39(37)51-41)32-15-10-8-11-16-32/h8-13,15-18,20-23,27-30,36H,4-7,14,19,24-26H2,1-3H3,(H-,44,47,48,49,50)/p+1.
What are the key properties of 3-[2-[2-[[3-[1-oxo-1-(propylamino)hexan-2-yl]-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?
3-[2-[2-[[3-[1-oxo-1-(propylamino)hexan-2-yl]-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid has a molecular weight of 751.01 g/mol, XLogP of 9.59, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[[3-[1-oxo-1-(propylamino)hexan-2-yl]-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 91487251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).