potassium [(2E)-5-chloro-3-ethyl-6-isocyano-2-[(E)-3-[5-phenyl-3-(sulfonatomethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]methanesulfonate

C28H22ClKN4O7S2 — CID 59937919

IUPACpotassium [(2E)-5-chloro-3-ethyl-6-isocyano-2-[(E)-3-[5-phenyl-3-(sulfonatomethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]methanesulfonate
SMILES[C-]#[N+]c1cc2c(cc1Cl)N(CC)/C(=C\C=C\c1oc3ccc(-c4ccccc4)cc3[n+]1CS(=O)(=O)[O-])N2CS(=O)(=O)[O-].[K+]
InChIInChI=1S/C28H23ClN4O7S2.K/c1-3-31-23-15-21(29)22(30-2)16-24(23)32(17-41(34,35)36)27(31)10-7-11-28-33(18-42(37,38)39)25-14-20(12-13-26(25)40-28)19-8-5-4-6-9-19;/h4-16H,3,17-18H2,1H3,(H-,34,35,36,37,38,39);/q;+1/p-1
InChIKeyFKZDBRQSHGZJJS-UHFFFAOYSA-M
MW665.19 g/mol
LogP1.80
Rot. Bonds8

About potassium [(2E)-5-chloro-3-ethyl-6-isocyano-2-[(E)-3-[5-phenyl-3-(sulfonatomethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]methanesulfonate

potassium [(2E)-5-chloro-3-ethyl-6-isocyano-2-[(E)-3-[5-phenyl-3-(sulfonatomethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]methanesulfonate (PubChem CID 59937919) has the molecular formula C28H22ClKN4O7S2 and a molecular weight of 665.19 g/mol. Its IUPAC name is potassium [(2E)-5-chloro-3-ethyl-6-isocyano-2-[(E)-3-[5-phenyl-3-(sulfonatomethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]methanesulfonate.

Molecular Properties

Compound Namepotassium [(2E)-5-chloro-3-ethyl-6-isocyano-2-[(E)-3-[5-phenyl-3-(sulfonatomethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]methanesulfonate
PubChem CID59937919
Molecular FormulaC28H22ClKN4O7S2
Molecular Weight665.19 g/mol
Exact Mass664.03
IUPAC Namepotassium [(2E)-5-chloro-3-ethyl-6-isocyano-2-[(E)-3-[5-phenyl-3-(sulfonatomethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]methanesulfonate
SMILES[C-]#[N+]c1cc2c(cc1Cl)N(CC)/C(=C\C=C\c1oc3ccc(-c4ccccc4)cc3[n+]1CS(=O)(=O)[O-])N2CS(=O)(=O)[O-].[K+]
InChIInChI=1S/C28H23ClN4O7S2.K/c1-3-31-23-15-21(29)22(30-2)16-24(23)32(17-41(34,35)36)27(31)10-7-11-28-33(18-42(37,38)39)25-14-20(12-13-26(25)40-28)19-8-5-4-6-9-19;/h4-16H,3,17-18H2,1H3,(H-,34,35,36,37,38,39);/q;+1/p-1
InChIKeyFKZDBRQSHGZJJS-UHFFFAOYSA-M
XLogP1.80
TPSA142.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.19
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze potassium [(2E)-5-chloro-3-ethyl-6-isocyano-2-[(E)-3-[5-phenyl-3-(sulfonatomethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]methanesulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of potassium [(2E)-5-chloro-3-ethyl-6-isocyano-2-[(E)-3-[5-phenyl-3-(sulfonatomethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]methanesulfonate?
The IUPAC name of potassium [(2E)-5-chloro-3-ethyl-6-isocyano-2-[(E)-3-[5-phenyl-3-(sulfonatomethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]methanesulfonate (CID 59937919) is potassium [(2E)-5-chloro-3-ethyl-6-isocyano-2-[(E)-3-[5-phenyl-3-(sulfonatomethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]methanesulfonate.
What is the SMILES notation for potassium [(2E)-5-chloro-3-ethyl-6-isocyano-2-[(E)-3-[5-phenyl-3-(sulfonatomethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]methanesulfonate?
The canonical SMILES for potassium [(2E)-5-chloro-3-ethyl-6-isocyano-2-[(E)-3-[5-phenyl-3-(sulfonatomethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]methanesulfonate is [C-]#[N+]c1cc2c(cc1Cl)N(CC)/C(=C\C=C\c1oc3ccc(-c4ccccc4)cc3[n+]1CS(=O)(=O)[O-])N2CS(=O)(=O)[O-].[K+].
What is the InChIKey of potassium [(2E)-5-chloro-3-ethyl-6-isocyano-2-[(E)-3-[5-phenyl-3-(sulfonatomethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]methanesulfonate?
The InChIKey is FKZDBRQSHGZJJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H23ClN4O7S2.K/c1-3-31-23-15-21(29)22(30-2)16-24(23)32(17-41(34,35)36)27(31)10-7-11-28-33(18-42(37,38)39)25-14-20(12-13-26(25)40-28)19-8-5-4-6-9-19;/h4-16H,3,17-18H2,1H3,(H-,34,35,36,37,38,39);/q;+1/p-1.
What are the key properties of potassium [(2E)-5-chloro-3-ethyl-6-isocyano-2-[(E)-3-[5-phenyl-3-(sulfonatomethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]methanesulfonate?
potassium [(2E)-5-chloro-3-ethyl-6-isocyano-2-[(E)-3-[5-phenyl-3-(sulfonatomethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]methanesulfonate has a molecular weight of 665.19 g/mol, XLogP of 1.80, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for potassium [(2E)-5-chloro-3-ethyl-6-isocyano-2-[(E)-3-[5-phenyl-3-(sulfonatomethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]methanesulfonate is sourced from PubChem (CID 59937919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).