4-(1,3-benzoxazol-6-yl)-2-methyl-1,3-thiazole-5-carbonitrile

C12H7N3OS — CID 116867112

IUPAC4-(1,3-benzoxazol-6-yl)-2-methyl-1,3-thiazole-5-carbonitrile
SMILESCc1nc(-c2ccc3ncoc3c2)c(C#N)s1
InChIInChI=1S/C12H7N3OS/c1-7-15-12(11(5-13)17-7)8-2-3-9-10(4-8)16-6-14-9/h2-4,6H,1H3
InChIKeyZXUWMPOPOXJDFD-UHFFFAOYSA-N
MW241.28 g/mol
LogP3.13
Rot. Bonds1

About 4-(1,3-benzoxazol-6-yl)-2-methyl-1,3-thiazole-5-carbonitrile

4-(1,3-benzoxazol-6-yl)-2-methyl-1,3-thiazole-5-carbonitrile (PubChem CID 116867112) has the molecular formula C12H7N3OS and a molecular weight of 241.28 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-6-yl)-2-methyl-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-(1,3-benzoxazol-6-yl)-2-methyl-1,3-thiazole-5-carbonitrile
PubChem CID116867112
Molecular FormulaC12H7N3OS
Molecular Weight241.28 g/mol
Exact Mass241.03
IUPAC Name4-(1,3-benzoxazol-6-yl)-2-methyl-1,3-thiazole-5-carbonitrile
SMILESCc1nc(-c2ccc3ncoc3c2)c(C#N)s1
InChIInChI=1S/C12H7N3OS/c1-7-15-12(11(5-13)17-7)8-2-3-9-10(4-8)16-6-14-9/h2-4,6H,1H3
InChIKeyZXUWMPOPOXJDFD-UHFFFAOYSA-N
XLogP3.13
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-6-yl)-2-methyl-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-(1,3-benzoxazol-6-yl)-2-methyl-1,3-thiazole-5-carbonitrile (CID 116867112) is 4-(1,3-benzoxazol-6-yl)-2-methyl-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-(1,3-benzoxazol-6-yl)-2-methyl-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-(1,3-benzoxazol-6-yl)-2-methyl-1,3-thiazole-5-carbonitrile is Cc1nc(-c2ccc3ncoc3c2)c(C#N)s1.
What is the InChIKey of 4-(1,3-benzoxazol-6-yl)-2-methyl-1,3-thiazole-5-carbonitrile?
The InChIKey is ZXUWMPOPOXJDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3OS/c1-7-15-12(11(5-13)17-7)8-2-3-9-10(4-8)16-6-14-9/h2-4,6H,1H3.
What are the key properties of 4-(1,3-benzoxazol-6-yl)-2-methyl-1,3-thiazole-5-carbonitrile?
4-(1,3-benzoxazol-6-yl)-2-methyl-1,3-thiazole-5-carbonitrile has a molecular weight of 241.28 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-6-yl)-2-methyl-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 116867112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).