1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;molecular hydrogen

C21H18N4OS — CID 142058365

IUPAC1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;molecular hydrogen
SMILES[H][H].c1ccc2[nH]cnc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1
InChIInChI=1S/C7H6N2.C7H5NO.C7H5NS.H2/c3*1-2-4-7-6(3-1)8-5-9-7;/h1-5H,(H,8,9);2*1-5H;1H
InChIKeyJXZBEPMGIQFMGU-UHFFFAOYSA-N
MW374.47 g/mol
LogP5.93
Rot. Bonds

About 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;molecular hydrogen

1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;molecular hydrogen (PubChem CID 142058365) has the molecular formula C21H18N4OS and a molecular weight of 374.47 g/mol. Its IUPAC name is 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;molecular hydrogen.

Molecular Properties

Compound Name1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;molecular hydrogen
PubChem CID142058365
Molecular FormulaC21H18N4OS
Molecular Weight374.47 g/mol
Exact Mass374.12
IUPAC Name1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;molecular hydrogen
SMILES[H][H].c1ccc2[nH]cnc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1
InChIInChI=1S/C7H6N2.C7H5NO.C7H5NS.H2/c3*1-2-4-7-6(3-1)8-5-9-7;/h1-5H,(H,8,9);2*1-5H;1H
InChIKeyJXZBEPMGIQFMGU-UHFFFAOYSA-N
XLogP5.93
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.47
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide
CID 654435
2-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3-benzoxazole
CID 706189
1-[(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(1,3-thiazol-2-yl)propan-1-one
CID 170145314
1-[(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(1,3-thiazol-5-yl)propan-1-one
CID 176372128
1-[(4S)-4-(4-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(1,3-thiazol-2-yl)propan-1-one
CID 176372153
1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone
CID 44063589
N-((1-(benzo[d]oxazol-2-yl)piperidin-4-yl)methyl)benzo[d]thiazole-2-carboxamide
CID 76145849
2-(1H-benzimidazol-2-ylsulfanyl)-1,3-benzoxazole
CID 102090631
2-[5-(1H-benzimidazol-2-ylsulfanyl)pentylsulfanyl]-1,3-benzoxazole
CID 20685295
N-[2-[2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]ethoxy]ethyl]-1,3-benzoxazol-2-amine
CID 22675420
N-[6-(1H-benzimidazol-2-ylsulfanyl)hexyl]-1,3-benzoxazol-2-amine
CID 22675422
N-[2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]ethyl]-1,3-benzoxazol-2-amine
CID 22675440

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;molecular hydrogen?
The IUPAC name of 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;molecular hydrogen (CID 142058365) is 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;molecular hydrogen.
What is the SMILES notation for 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;molecular hydrogen?
The canonical SMILES for 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;molecular hydrogen is [H][H].c1ccc2[nH]cnc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.
What is the InChIKey of 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;molecular hydrogen?
The InChIKey is JXZBEPMGIQFMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2.C7H5NO.C7H5NS.H2/c3*1-2-4-7-6(3-1)8-5-9-7;/h1-5H,(H,8,9);2*1-5H;1H.
What are the key properties of 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;molecular hydrogen?
1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;molecular hydrogen has a molecular weight of 374.47 g/mol, XLogP of 5.93, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;molecular hydrogen is sourced from PubChem (CID 142058365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).