[2-[2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methyl]but-1-enylidene]benzo[e][1,3]benzoxazol-1-yl]methanesulfonate

C25H21ClN2O7S3 — CID 20783261

IUPAC[2-[2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methyl]but-1-enylidene]benzo[e][1,3]benzoxazol-1-yl]methanesulfonate
SMILESCCC(=C=C1Oc2ccc3ccccc3c2N1CS(=O)(=O)[O-])Cc1sc2ccc(Cl)cc2[n+]1CS(=O)(=O)O
InChIInChI=1S/C25H21ClN2O7S3/c1-2-16(12-24-27(14-37(29,30)31)20-13-18(26)8-10-22(20)36-24)11-23-28(15-38(32,33)34)25-19-6-4-3-5-17(19)7-9-21(25)35-23/h3-10,13H,2,12,14-15H2,1H3,(H-,29,30,31,32,33,34)
InChIKeyXGMCXKDBYLDKPB-UHFFFAOYSA-N
MW593.10 g/mol
LogP4.56
Rot. Bonds7

About [2-[2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methyl]but-1-enylidene]benzo[e][1,3]benzoxazol-1-yl]methanesulfonate

[2-[2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methyl]but-1-enylidene]benzo[e][1,3]benzoxazol-1-yl]methanesulfonate (PubChem CID 20783261) has the molecular formula C25H21ClN2O7S3 and a molecular weight of 593.10 g/mol. Its IUPAC name is [2-[2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methyl]but-1-enylidene]benzo[e][1,3]benzoxazol-1-yl]methanesulfonate.

Molecular Properties

Compound Name[2-[2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methyl]but-1-enylidene]benzo[e][1,3]benzoxazol-1-yl]methanesulfonate
PubChem CID20783261
Molecular FormulaC25H21ClN2O7S3
Molecular Weight593.10 g/mol
Exact Mass592.02
IUPAC Name[2-[2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methyl]but-1-enylidene]benzo[e][1,3]benzoxazol-1-yl]methanesulfonate
SMILESCCC(=C=C1Oc2ccc3ccccc3c2N1CS(=O)(=O)[O-])Cc1sc2ccc(Cl)cc2[n+]1CS(=O)(=O)O
InChIInChI=1S/C25H21ClN2O7S3/c1-2-16(12-24-27(14-37(29,30)31)20-13-18(26)8-10-22(20)36-24)11-23-28(15-38(32,33)34)25-19-6-4-3-5-17(19)7-9-21(25)35-23/h3-10,13H,2,12,14-15H2,1H3,(H-,29,30,31,32,33,34)
InChIKeyXGMCXKDBYLDKPB-UHFFFAOYSA-N
XLogP4.56
TPSA127.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.10
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methyl]but-1-enylidene]benzo[e][1,3]benzoxazol-1-yl]methanesulfonate?
The IUPAC name of [2-[2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methyl]but-1-enylidene]benzo[e][1,3]benzoxazol-1-yl]methanesulfonate (CID 20783261) is [2-[2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methyl]but-1-enylidene]benzo[e][1,3]benzoxazol-1-yl]methanesulfonate.
What is the SMILES notation for [2-[2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methyl]but-1-enylidene]benzo[e][1,3]benzoxazol-1-yl]methanesulfonate?
The canonical SMILES for [2-[2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methyl]but-1-enylidene]benzo[e][1,3]benzoxazol-1-yl]methanesulfonate is CCC(=C=C1Oc2ccc3ccccc3c2N1CS(=O)(=O)[O-])Cc1sc2ccc(Cl)cc2[n+]1CS(=O)(=O)O.
What is the InChIKey of [2-[2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methyl]but-1-enylidene]benzo[e][1,3]benzoxazol-1-yl]methanesulfonate?
The InChIKey is XGMCXKDBYLDKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O7S3/c1-2-16(12-24-27(14-37(29,30)31)20-13-18(26)8-10-22(20)36-24)11-23-28(15-38(32,33)34)25-19-6-4-3-5-17(19)7-9-21(25)35-23/h3-10,13H,2,12,14-15H2,1H3,(H-,29,30,31,32,33,34).
What are the key properties of [2-[2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methyl]but-1-enylidene]benzo[e][1,3]benzoxazol-1-yl]methanesulfonate?
[2-[2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methyl]but-1-enylidene]benzo[e][1,3]benzoxazol-1-yl]methanesulfonate has a molecular weight of 593.10 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methyl]but-1-enylidene]benzo[e][1,3]benzoxazol-1-yl]methanesulfonate is sourced from PubChem (CID 20783261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).