3-[5-bromo-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

C29H30BrN2O7S3+ — CID 58996215

IUPAC3-[5-bromo-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
SMILESCCC(=Cc1oc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O)C=C1Sc2ccc(Br)cc2N1CCCS(=O)(=O)O
InChIInChI=1S/C29H29BrN2O7S3/c1-2-20(18-28-31(13-5-15-41(33,34)35)24-19-22(30)10-12-26(24)40-28)17-27-32(14-6-16-42(36,37)38)29-23-8-4-3-7-21(23)9-11-25(29)39-27/h3-4,7-12,17-19H,2,5-6,13-16H2,1H3,(H-,33,34,35,36,37,38)/p+1
InChIKeyPVKHRZVKFDPJID-UHFFFAOYSA-O
MW694.67 g/mol
LogP6.44
Rot. Bonds11

About 3-[5-bromo-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

3-[5-bromo-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (PubChem CID 58996215) has the molecular formula C29H30BrN2O7S3+ and a molecular weight of 694.67 g/mol. Its IUPAC name is 3-[5-bromo-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[5-bromo-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
PubChem CID58996215
Molecular FormulaC29H30BrN2O7S3+
Molecular Weight694.67 g/mol
Exact Mass693.04
IUPAC Name3-[5-bromo-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
SMILESCCC(=Cc1oc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O)C=C1Sc2ccc(Br)cc2N1CCCS(=O)(=O)O
InChIInChI=1S/C29H29BrN2O7S3/c1-2-20(18-28-31(13-5-15-41(33,34)35)24-19-22(30)10-12-26(24)40-28)17-27-32(14-6-16-42(36,37)38)29-23-8-4-3-7-21(23)9-11-25(29)39-27/h3-4,7-12,17-19H,2,5-6,13-16H2,1H3,(H-,33,34,35,36,37,38)/p+1
InChIKeyPVKHRZVKFDPJID-UHFFFAOYSA-O
XLogP6.44
TPSA129.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.67
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[5-bromo-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-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

GNF-Pf-1852
CID 5718631
(2Z,5Z)-3-ethyl-2-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]-5-[(2Z)-2-(3-methyl-4,5-dihydrobenzo[g][1,3]benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate
CID 136002168
1-ethyl-2-[3-(1-ethylnaphtho[1,2-d][1,3]oxazol-2(1H)-ylidene)-1-propen-1-yl]naphtho[1,2-d][1,3]oxazol-1-ium 4-methylbenzenesulfonate
CID 25241583
benzoxazolium, 5-methyl-2-(2-((5-phenyl-3-(3-sulfopropyl)-2(3h)-benzoxazolylidene)methyl)-1-buten-1-yl)-3-(3-sulfopropyl)-, inner salt
CID 5486346
3-[2-[(E)-2-[(Z)-[3-(carboxymethyl)-5-fluoro-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate
CID 20739437
3-[2-[2-[[3-(Carboxymethyl)-5-fluoro-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate
CID 58716184
2-[5-Fluoro-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]acetic acid
CID 58716185
[2-[Fluoro-(1-methylthieno[3,2-d][1,3]thiazol-2-ylidene)methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonic acid
CID 59893155
4-[5-fluoro-2-[2-[[1-[4-(methanesulfonamido)-4-oxobutyl]benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]-N-methylsulfonylbutanamide
CID 60098366
3-[2-[[5-Fluoro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate
CID 60098373
3-[2-[[5-Fluoro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid
CID 60098374
3-[2-[[3-(Carboxymethyl)-5-fluoro-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate
CID 60098389

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[5-bromo-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (CID 58996215) is 3-[5-bromo-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[5-bromo-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[5-bromo-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is CCC(=Cc1oc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O)C=C1Sc2ccc(Br)cc2N1CCCS(=O)(=O)O.
What is the InChIKey of 3-[5-bromo-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
The InChIKey is PVKHRZVKFDPJID-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H29BrN2O7S3/c1-2-20(18-28-31(13-5-15-41(33,34)35)24-19-22(30)10-12-26(24)40-28)17-27-32(14-6-16-42(36,37)38)29-23-8-4-3-7-21(23)9-11-25(29)39-27/h3-4,7-12,17-19H,2,5-6,13-16H2,1H3,(H-,33,34,35,36,37,38)/p+1.
What are the key properties of 3-[5-bromo-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
3-[5-bromo-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid has a molecular weight of 694.67 g/mol, XLogP of 6.44, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 58996215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).