3-[2-[[3-(carboxymethyl)-5-methoxy-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate

C25H22N2O7S2 — CID 59058661

IUPAC3-[2-[[3-(carboxymethyl)-5-methoxy-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate
SMILESCOc1ccc2c(c1)N(CC(=O)O)C(=Cc1oc3ccc4ccccc4c3[n+]1CCCS(=O)(=O)[O-])S2
InChIInChI=1S/C25H22N2O7S2/c1-33-17-8-10-21-19(13-17)27(15-24(28)29)23(35-21)14-22-26(11-4-12-36(30,31)32)25-18-6-3-2-5-16(18)7-9-20(25)34-22/h2-3,5-10,13-14H,4,11-12,15H2,1H3,(H-,28,29,30,31,32)
InChIKeyQNFKPBDEKQTMLI-UHFFFAOYSA-N
MW526.59 g/mol
LogP3.81
Rot. Bonds8

About 3-[2-[[3-(carboxymethyl)-5-methoxy-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate

3-[2-[[3-(carboxymethyl)-5-methoxy-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 59058661) has the molecular formula C25H22N2O7S2 and a molecular weight of 526.59 g/mol. Its IUPAC name is 3-[2-[[3-(carboxymethyl)-5-methoxy-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-[[3-(carboxymethyl)-5-methoxy-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate
PubChem CID59058661
Molecular FormulaC25H22N2O7S2
Molecular Weight526.59 g/mol
Exact Mass526.09
IUPAC Name3-[2-[[3-(carboxymethyl)-5-methoxy-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate
SMILESCOc1ccc2c(c1)N(CC(=O)O)C(=Cc1oc3ccc4ccccc4c3[n+]1CCCS(=O)(=O)[O-])S2
InChIInChI=1S/C25H22N2O7S2/c1-33-17-8-10-21-19(13-17)27(15-24(28)29)23(35-21)14-22-26(11-4-12-36(30,31)32)25-18-6-3-2-5-16(18)7-9-20(25)34-22/h2-3,5-10,13-14H,4,11-12,15H2,1H3,(H-,28,29,30,31,32)
InChIKeyQNFKPBDEKQTMLI-UHFFFAOYSA-N
XLogP3.81
TPSA123.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'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 3-[2-[[3-(carboxymethyl)-5-methoxy-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate?
The IUPAC name of 3-[2-[[3-(carboxymethyl)-5-methoxy-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate (CID 59058661) is 3-[2-[[3-(carboxymethyl)-5-methoxy-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-[[3-(carboxymethyl)-5-methoxy-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate?
The canonical SMILES for 3-[2-[[3-(carboxymethyl)-5-methoxy-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate is COc1ccc2c(c1)N(CC(=O)O)C(=Cc1oc3ccc4ccccc4c3[n+]1CCCS(=O)(=O)[O-])S2.
What is the InChIKey of 3-[2-[[3-(carboxymethyl)-5-methoxy-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate?
The InChIKey is QNFKPBDEKQTMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O7S2/c1-33-17-8-10-21-19(13-17)27(15-24(28)29)23(35-21)14-22-26(11-4-12-36(30,31)32)25-18-6-3-2-5-16(18)7-9-20(25)34-22/h2-3,5-10,13-14H,4,11-12,15H2,1H3,(H-,28,29,30,31,32).
What are the key properties of 3-[2-[[3-(carboxymethyl)-5-methoxy-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate?
3-[2-[[3-(carboxymethyl)-5-methoxy-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 526.59 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-(carboxymethyl)-5-methoxy-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 59058661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).