4-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]phenol

C17H11NOS2 — CID 135541877

IUPAC4-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]phenol
SMILESOc1ccc(-c2ccc(-c3nc4ccccc4s3)s2)cc1
InChIInChI=1S/C17H11NOS2/c19-12-7-5-11(6-8-12)14-9-10-16(20-14)17-18-13-3-1-2-4-15(13)21-17/h1-10,19H
InChIKeyVGGDECUTMKTWPP-UHFFFAOYSA-N
MW309.42 g/mol
LogP5.40
Rot. Bonds2

About 4-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]phenol

4-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]phenol (PubChem CID 135541877) has the molecular formula C17H11NOS2 and a molecular weight of 309.42 g/mol. Its IUPAC name is 4-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]phenol.

Molecular Properties

Compound Name4-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]phenol
PubChem CID135541877
Molecular FormulaC17H11NOS2
Molecular Weight309.42 g/mol
Exact Mass309.03
IUPAC Name4-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]phenol
SMILESOc1ccc(-c2ccc(-c3nc4ccccc4s3)s2)cc1
InChIInChI=1S/C17H11NOS2/c19-12-7-5-11(6-8-12)14-9-10-16(20-14)17-18-13-3-1-2-4-15(13)21-17/h1-10,19H
InChIKeyVGGDECUTMKTWPP-UHFFFAOYSA-N
XLogP5.40
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.42
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]phenol?
The IUPAC name of 4-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]phenol (CID 135541877) is 4-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]phenol.
What is the SMILES notation for 4-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]phenol?
The canonical SMILES for 4-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]phenol is Oc1ccc(-c2ccc(-c3nc4ccccc4s3)s2)cc1.
What is the InChIKey of 4-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]phenol?
The InChIKey is VGGDECUTMKTWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NOS2/c19-12-7-5-11(6-8-12)14-9-10-16(20-14)17-18-13-3-1-2-4-15(13)21-17/h1-10,19H.
What are the key properties of 4-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]phenol?
4-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]phenol has a molecular weight of 309.42 g/mol, XLogP of 5.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]phenol is sourced from PubChem (CID 135541877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).