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

C21H16N4OS — CID 127052194

IUPAC2-[4-(benzotriazol-1-yl)-3-methylphenyl]-6-methoxy-1,3-benzothiazole
SMILESCOc1ccc2nc(-c3ccc(-n4nnc5ccccc54)c(C)c3)sc2c1
InChIInChI=1S/C21H16N4OS/c1-13-11-14(21-22-17-9-8-15(26-2)12-20(17)27-21)7-10-18(13)25-19-6-4-3-5-16(19)23-24-25/h3-12H,1-2H3
InChIKeyGVFWALAGANBRQV-UHFFFAOYSA-N
MW372.45 g/mol
LogP5.01
Rot. Bonds3

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

2-[4-(benzotriazol-1-yl)-3-methylphenyl]-6-methoxy-1,3-benzothiazole (PubChem CID 127052194) has the molecular formula C21H16N4OS and a molecular weight of 372.45 g/mol. Its IUPAC name is 2-[4-(benzotriazol-1-yl)-3-methylphenyl]-6-methoxy-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(benzotriazol-1-yl)-3-methylphenyl]-6-methoxy-1,3-benzothiazole
PubChem CID127052194
Molecular FormulaC21H16N4OS
Molecular Weight372.45 g/mol
Exact Mass372.10
IUPAC Name2-[4-(benzotriazol-1-yl)-3-methylphenyl]-6-methoxy-1,3-benzothiazole
SMILESCOc1ccc2nc(-c3ccc(-n4nnc5ccccc54)c(C)c3)sc2c1
InChIInChI=1S/C21H16N4OS/c1-13-11-14(21-22-17-9-8-15(26-2)12-20(17)27-21)7-10-18(13)25-19-6-4-3-5-16(19)23-24-25/h3-12H,1-2H3
InChIKeyGVFWALAGANBRQV-UHFFFAOYSA-N
XLogP5.01
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.45
LogP ≤ 55.01
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)-3-methylphenyl]-6-methoxy-1,3-benzothiazole?
The IUPAC name of 2-[4-(benzotriazol-1-yl)-3-methylphenyl]-6-methoxy-1,3-benzothiazole (CID 127052194) is 2-[4-(benzotriazol-1-yl)-3-methylphenyl]-6-methoxy-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(benzotriazol-1-yl)-3-methylphenyl]-6-methoxy-1,3-benzothiazole?
The canonical SMILES for 2-[4-(benzotriazol-1-yl)-3-methylphenyl]-6-methoxy-1,3-benzothiazole is COc1ccc2nc(-c3ccc(-n4nnc5ccccc54)c(C)c3)sc2c1.
What is the InChIKey of 2-[4-(benzotriazol-1-yl)-3-methylphenyl]-6-methoxy-1,3-benzothiazole?
The InChIKey is GVFWALAGANBRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4OS/c1-13-11-14(21-22-17-9-8-15(26-2)12-20(17)27-21)7-10-18(13)25-19-6-4-3-5-16(19)23-24-25/h3-12H,1-2H3.
What are the key properties of 2-[4-(benzotriazol-1-yl)-3-methylphenyl]-6-methoxy-1,3-benzothiazole?
2-[4-(benzotriazol-1-yl)-3-methylphenyl]-6-methoxy-1,3-benzothiazole has a molecular weight of 372.45 g/mol, XLogP of 5.01, 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)-3-methylphenyl]-6-methoxy-1,3-benzothiazole is sourced from PubChem (CID 127052194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).