6-[3-(4-fluoroanilino)prop-1-ynyl]-2-methyl-1,3-benzothiazol-4-ol

C17H13FN2OS — CID 165012835

IUPAC6-[3-(4-fluoroanilino)prop-1-ynyl]-2-methyl-1,3-benzothiazol-4-ol
SMILESCc1nc2c(O)cc(C#CCNc3ccc(F)cc3)cc2s1
InChIInChI=1S/C17H13FN2OS/c1-11-20-17-15(21)9-12(10-16(17)22-11)3-2-8-19-14-6-4-13(18)5-7-14/h4-7,9-10,19,21H,8H2,1H3
InChIKeyOERKHWNIRKGVIE-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.91
Rot. Bonds2

About 6-[3-(4-fluoroanilino)prop-1-ynyl]-2-methyl-1,3-benzothiazol-4-ol

6-[3-(4-fluoroanilino)prop-1-ynyl]-2-methyl-1,3-benzothiazol-4-ol (PubChem CID 165012835) has the molecular formula C17H13FN2OS and a molecular weight of 312.37 g/mol. Its IUPAC name is 6-[3-(4-fluoroanilino)prop-1-ynyl]-2-methyl-1,3-benzothiazol-4-ol.

Molecular Properties

Compound Name6-[3-(4-fluoroanilino)prop-1-ynyl]-2-methyl-1,3-benzothiazol-4-ol
PubChem CID165012835
Molecular FormulaC17H13FN2OS
Molecular Weight312.37 g/mol
Exact Mass312.07
IUPAC Name6-[3-(4-fluoroanilino)prop-1-ynyl]-2-methyl-1,3-benzothiazol-4-ol
SMILESCc1nc2c(O)cc(C#CCNc3ccc(F)cc3)cc2s1
InChIInChI=1S/C17H13FN2OS/c1-11-20-17-15(21)9-12(10-16(17)22-11)3-2-8-19-14-6-4-13(18)5-7-14/h4-7,9-10,19,21H,8H2,1H3
InChIKeyOERKHWNIRKGVIE-UHFFFAOYSA-N
XLogP3.91
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-fluoroanilino)prop-1-ynyl]-2-methyl-1,3-benzothiazol-4-ol?
The IUPAC name of 6-[3-(4-fluoroanilino)prop-1-ynyl]-2-methyl-1,3-benzothiazol-4-ol (CID 165012835) is 6-[3-(4-fluoroanilino)prop-1-ynyl]-2-methyl-1,3-benzothiazol-4-ol.
What is the SMILES notation for 6-[3-(4-fluoroanilino)prop-1-ynyl]-2-methyl-1,3-benzothiazol-4-ol?
The canonical SMILES for 6-[3-(4-fluoroanilino)prop-1-ynyl]-2-methyl-1,3-benzothiazol-4-ol is Cc1nc2c(O)cc(C#CCNc3ccc(F)cc3)cc2s1.
What is the InChIKey of 6-[3-(4-fluoroanilino)prop-1-ynyl]-2-methyl-1,3-benzothiazol-4-ol?
The InChIKey is OERKHWNIRKGVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2OS/c1-11-20-17-15(21)9-12(10-16(17)22-11)3-2-8-19-14-6-4-13(18)5-7-14/h4-7,9-10,19,21H,8H2,1H3.
What are the key properties of 6-[3-(4-fluoroanilino)prop-1-ynyl]-2-methyl-1,3-benzothiazol-4-ol?
6-[3-(4-fluoroanilino)prop-1-ynyl]-2-methyl-1,3-benzothiazol-4-ol has a molecular weight of 312.37 g/mol, XLogP of 3.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-fluoroanilino)prop-1-ynyl]-2-methyl-1,3-benzothiazol-4-ol is sourced from PubChem (CID 165012835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).