2-(1,3-benzothiazol-2-yl)-4-(N-phenylanilino)phenol

C25H18N2OS — CID 135977738

IUPAC2-(1,3-benzothiazol-2-yl)-4-(N-phenylanilino)phenol
SMILESOc1ccc(N(c2ccccc2)c2ccccc2)cc1-c1nc2ccccc2s1
InChIInChI=1S/C25H18N2OS/c28-23-16-15-20(17-21(23)25-26-22-13-7-8-14-24(22)29-25)27(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17,28H
InChIKeyPWKKCBSVQRPTBK-UHFFFAOYSA-N
MW394.50 g/mol
LogP7.14
Rot. Bonds4

About 2-(1,3-benzothiazol-2-yl)-4-(N-phenylanilino)phenol

2-(1,3-benzothiazol-2-yl)-4-(N-phenylanilino)phenol (PubChem CID 135977738) has the molecular formula C25H18N2OS and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-(N-phenylanilino)phenol.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-4-(N-phenylanilino)phenol
PubChem CID135977738
Molecular FormulaC25H18N2OS
Molecular Weight394.50 g/mol
Exact Mass394.11
IUPAC Name2-(1,3-benzothiazol-2-yl)-4-(N-phenylanilino)phenol
SMILESOc1ccc(N(c2ccccc2)c2ccccc2)cc1-c1nc2ccccc2s1
InChIInChI=1S/C25H18N2OS/c28-23-16-15-20(17-21(23)25-26-22-13-7-8-14-24(22)29-25)27(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17,28H
InChIKeyPWKKCBSVQRPTBK-UHFFFAOYSA-N
XLogP7.14
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.50
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-(N-phenylanilino)phenol?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-(N-phenylanilino)phenol (CID 135977738) is 2-(1,3-benzothiazol-2-yl)-4-(N-phenylanilino)phenol.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4-(N-phenylanilino)phenol?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-(N-phenylanilino)phenol is Oc1ccc(N(c2ccccc2)c2ccccc2)cc1-c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4-(N-phenylanilino)phenol?
The InChIKey is PWKKCBSVQRPTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2OS/c28-23-16-15-20(17-21(23)25-26-22-13-7-8-14-24(22)29-25)27(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17,28H.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-4-(N-phenylanilino)phenol?
2-(1,3-benzothiazol-2-yl)-4-(N-phenylanilino)phenol has a molecular weight of 394.50 g/mol, XLogP of 7.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-4-(N-phenylanilino)phenol is sourced from PubChem (CID 135977738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).