2-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]-5-[(4-nitrophenyl)methoxy]phenol

C23H16N4O4S — CID 1183548

IUPAC2-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]-5-[(4-nitrophenyl)methoxy]phenol
SMILESO=[N+]([O-])c1ccc(COc2ccc(-c3[nH]ncc3-c3nc4ccccc4s3)c(O)c2)cc1
InChIInChI=1S/C23H16N4O4S/c28-20-11-16(31-13-14-5-7-15(8-6-14)27(29)30)9-10-17(20)22-18(12-24-26-22)23-25-19-3-1-2-4-21(19)32-23/h1-12,28H,13H2,(H,24,26)
InChIKeyVQEFUALYCVSXFE-UHFFFAOYSA-N
MW444.47 g/mol
LogP5.55
Rot. Bonds6

About 2-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]-5-[(4-nitrophenyl)methoxy]phenol

2-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]-5-[(4-nitrophenyl)methoxy]phenol (PubChem CID 1183548) has the molecular formula C23H16N4O4S and a molecular weight of 444.47 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]-5-[(4-nitrophenyl)methoxy]phenol.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]-5-[(4-nitrophenyl)methoxy]phenol
PubChem CID1183548
Molecular FormulaC23H16N4O4S
Molecular Weight444.47 g/mol
Exact Mass444.09
IUPAC Name2-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]-5-[(4-nitrophenyl)methoxy]phenol
SMILESO=[N+]([O-])c1ccc(COc2ccc(-c3[nH]ncc3-c3nc4ccccc4s3)c(O)c2)cc1
InChIInChI=1S/C23H16N4O4S/c28-20-11-16(31-13-14-5-7-15(8-6-14)27(29)30)9-10-17(20)22-18(12-24-26-22)23-25-19-3-1-2-4-21(19)32-23/h1-12,28H,13H2,(H,24,26)
InChIKeyVQEFUALYCVSXFE-UHFFFAOYSA-N
XLogP5.55
TPSA114.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.47
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]-5-[(4-nitrophenyl)methoxy]phenol?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]-5-[(4-nitrophenyl)methoxy]phenol (CID 1183548) is 2-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]-5-[(4-nitrophenyl)methoxy]phenol.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]-5-[(4-nitrophenyl)methoxy]phenol?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]-5-[(4-nitrophenyl)methoxy]phenol is O=[N+]([O-])c1ccc(COc2ccc(-c3[nH]ncc3-c3nc4ccccc4s3)c(O)c2)cc1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]-5-[(4-nitrophenyl)methoxy]phenol?
The InChIKey is VQEFUALYCVSXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O4S/c28-20-11-16(31-13-14-5-7-15(8-6-14)27(29)30)9-10-17(20)22-18(12-24-26-22)23-25-19-3-1-2-4-21(19)32-23/h1-12,28H,13H2,(H,24,26).
What are the key properties of 2-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]-5-[(4-nitrophenyl)methoxy]phenol?
2-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]-5-[(4-nitrophenyl)methoxy]phenol has a molecular weight of 444.47 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]-5-[(4-nitrophenyl)methoxy]phenol is sourced from PubChem (CID 1183548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).