6-methyl-2-[(E)-2-(6-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4-sulfonic acid

C18H14N2O5S — CID 20689906

IUPAC6-methyl-2-[(E)-2-(6-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4-sulfonic acid
SMILESCc1ccc2nc(/C=C/c3nc4c(S(=O)(=O)O)cc(C)cc4o3)oc2c1
InChIInChI=1S/C18H14N2O5S/c1-10-3-4-12-13(7-10)24-16(19-12)5-6-17-20-18-14(25-17)8-11(2)9-15(18)26(21,22)23/h3-9H,1-2H3,(H,21,22,23)/b6-5+
InChIKeyKNYVRVANIBHCIZ-AATRIKPKSA-N
MW370.39 g/mol
LogP4.00
Rot. Bonds3

About 6-methyl-2-[(E)-2-(6-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4-sulfonic acid

6-methyl-2-[(E)-2-(6-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4-sulfonic acid (PubChem CID 20689906) has the molecular formula C18H14N2O5S and a molecular weight of 370.39 g/mol. Its IUPAC name is 6-methyl-2-[(E)-2-(6-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4-sulfonic acid.

Molecular Properties

Compound Name6-methyl-2-[(E)-2-(6-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4-sulfonic acid
PubChem CID20689906
Molecular FormulaC18H14N2O5S
Molecular Weight370.39 g/mol
Exact Mass370.06
IUPAC Name6-methyl-2-[(E)-2-(6-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4-sulfonic acid
SMILESCc1ccc2nc(/C=C/c3nc4c(S(=O)(=O)O)cc(C)cc4o3)oc2c1
InChIInChI=1S/C18H14N2O5S/c1-10-3-4-12-13(7-10)24-16(19-12)5-6-17-20-18-14(25-17)8-11(2)9-15(18)26(21,22)23/h3-9H,1-2H3,(H,21,22,23)/b6-5+
InChIKeyKNYVRVANIBHCIZ-AATRIKPKSA-N
XLogP4.00
TPSA106.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[(E)-2-(6-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4-sulfonic acid?
The IUPAC name of 6-methyl-2-[(E)-2-(6-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4-sulfonic acid (CID 20689906) is 6-methyl-2-[(E)-2-(6-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4-sulfonic acid.
What is the SMILES notation for 6-methyl-2-[(E)-2-(6-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4-sulfonic acid?
The canonical SMILES for 6-methyl-2-[(E)-2-(6-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4-sulfonic acid is Cc1ccc2nc(/C=C/c3nc4c(S(=O)(=O)O)cc(C)cc4o3)oc2c1.
What is the InChIKey of 6-methyl-2-[(E)-2-(6-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4-sulfonic acid?
The InChIKey is KNYVRVANIBHCIZ-AATRIKPKSA-N. The full InChI is InChI=1S/C18H14N2O5S/c1-10-3-4-12-13(7-10)24-16(19-12)5-6-17-20-18-14(25-17)8-11(2)9-15(18)26(21,22)23/h3-9H,1-2H3,(H,21,22,23)/b6-5+.
What are the key properties of 6-methyl-2-[(E)-2-(6-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4-sulfonic acid?
6-methyl-2-[(E)-2-(6-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4-sulfonic acid has a molecular weight of 370.39 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[(E)-2-(6-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4-sulfonic acid is sourced from PubChem (CID 20689906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).