1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;pteridine

C27H20N8OS — CID 68751654

IUPAC1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;pteridine
SMILESc1ccc2[nH]cnc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1cnc2ncncc2n1
InChIInChI=1S/C7H6N2.C7H5NO.C7H5NS.C6H4N4/c3*1-2-4-7-6(3-1)8-5-9-7;1-2-9-6-5(8-1)3-7-4-10-6/h1-5H,(H,8,9);2*1-5H;1-4H
InChIKeyKSVXHSFAHVARAB-UHFFFAOYSA-N
MW504.58 g/mol
LogP6.11
Rot. Bonds

About 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;pteridine

1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;pteridine (PubChem CID 68751654) has the molecular formula C27H20N8OS and a molecular weight of 504.58 g/mol. Its IUPAC name is 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;pteridine.

Molecular Properties

Compound Name1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;pteridine
PubChem CID68751654
Molecular FormulaC27H20N8OS
Molecular Weight504.58 g/mol
Exact Mass504.15
IUPAC Name1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;pteridine
SMILESc1ccc2[nH]cnc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1cnc2ncncc2n1
InChIInChI=1S/C7H6N2.C7H5NO.C7H5NS.C6H4N4/c3*1-2-4-7-6(3-1)8-5-9-7;1-2-9-6-5(8-1)3-7-4-10-6/h1-5H,(H,8,9);2*1-5H;1-4H
InChIKeyKSVXHSFAHVARAB-UHFFFAOYSA-N
XLogP6.11
TPSA119.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.58
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;pteridine?
The IUPAC name of 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;pteridine (CID 68751654) is 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;pteridine.
What is the SMILES notation for 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;pteridine?
The canonical SMILES for 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;pteridine is c1ccc2[nH]cnc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1cnc2ncncc2n1.
What is the InChIKey of 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;pteridine?
The InChIKey is KSVXHSFAHVARAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2.C7H5NO.C7H5NS.C6H4N4/c3*1-2-4-7-6(3-1)8-5-9-7;1-2-9-6-5(8-1)3-7-4-10-6/h1-5H,(H,8,9);2*1-5H;1-4H.
What are the key properties of 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;pteridine?
1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;pteridine has a molecular weight of 504.58 g/mol, XLogP of 6.11, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;pteridine is sourced from PubChem (CID 68751654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).