2-[4-(benzotriazol-1-yl)phenyl]-6-methoxy-1,3-benzothiazole

C20H14N4OS — CID 127051255

IUPAC2-[4-(benzotriazol-1-yl)phenyl]-6-methoxy-1,3-benzothiazole
SMILESCOc1ccc2nc(-c3ccc(-n4nnc5ccccc54)cc3)sc2c1
InChIInChI=1S/C20H14N4OS/c1-25-15-10-11-17-19(12-15)26-20(21-17)13-6-8-14(9-7-13)24-18-5-3-2-4-16(18)22-23-24/h2-12H,1H3
InChIKeyNRAXYCIYIXKBHC-UHFFFAOYSA-N
MW358.43 g/mol
LogP4.71
Rot. Bonds3

About 2-[4-(benzotriazol-1-yl)phenyl]-6-methoxy-1,3-benzothiazole

2-[4-(benzotriazol-1-yl)phenyl]-6-methoxy-1,3-benzothiazole (PubChem CID 127051255) has the molecular formula C20H14N4OS and a molecular weight of 358.43 g/mol. Its IUPAC name is 2-[4-(benzotriazol-1-yl)phenyl]-6-methoxy-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(benzotriazol-1-yl)phenyl]-6-methoxy-1,3-benzothiazole
PubChem CID127051255
Molecular FormulaC20H14N4OS
Molecular Weight358.43 g/mol
Exact Mass358.09
IUPAC Name2-[4-(benzotriazol-1-yl)phenyl]-6-methoxy-1,3-benzothiazole
SMILESCOc1ccc2nc(-c3ccc(-n4nnc5ccccc54)cc3)sc2c1
InChIInChI=1S/C20H14N4OS/c1-25-15-10-11-17-19(12-15)26-20(21-17)13-6-8-14(9-7-13)24-18-5-3-2-4-16(18)22-23-24/h2-12H,1H3
InChIKeyNRAXYCIYIXKBHC-UHFFFAOYSA-N
XLogP4.71
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzotriazol-1-yl)phenyl]-6-methoxy-1,3-benzothiazole?
The IUPAC name of 2-[4-(benzotriazol-1-yl)phenyl]-6-methoxy-1,3-benzothiazole (CID 127051255) is 2-[4-(benzotriazol-1-yl)phenyl]-6-methoxy-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(benzotriazol-1-yl)phenyl]-6-methoxy-1,3-benzothiazole?
The canonical SMILES for 2-[4-(benzotriazol-1-yl)phenyl]-6-methoxy-1,3-benzothiazole is COc1ccc2nc(-c3ccc(-n4nnc5ccccc54)cc3)sc2c1.
What is the InChIKey of 2-[4-(benzotriazol-1-yl)phenyl]-6-methoxy-1,3-benzothiazole?
The InChIKey is NRAXYCIYIXKBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4OS/c1-25-15-10-11-17-19(12-15)26-20(21-17)13-6-8-14(9-7-13)24-18-5-3-2-4-16(18)22-23-24/h2-12H,1H3.
What are the key properties of 2-[4-(benzotriazol-1-yl)phenyl]-6-methoxy-1,3-benzothiazole?
2-[4-(benzotriazol-1-yl)phenyl]-6-methoxy-1,3-benzothiazole has a molecular weight of 358.43 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzotriazol-1-yl)phenyl]-6-methoxy-1,3-benzothiazole is sourced from PubChem (CID 127051255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).