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

C17H14FN3OS — CID 165017524

IUPAC6-[3-(4-amino-2-fluoroanilino)prop-1-ynyl]-2-methyl-1,3-benzothiazol-4-ol
SMILESCc1nc2c(O)cc(C#CCNc3ccc(N)cc3F)cc2s1
InChIInChI=1S/C17H14FN3OS/c1-10-21-17-15(22)7-11(8-16(17)23-10)3-2-6-20-14-5-4-12(19)9-13(14)18/h4-5,7-9,20,22H,6,19H2,1H3
InChIKeyWZNNSAJVMKVZPC-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.50
Rot. Bonds2

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

6-[3-(4-amino-2-fluoroanilino)prop-1-ynyl]-2-methyl-1,3-benzothiazol-4-ol (PubChem CID 165017524) has the molecular formula C17H14FN3OS and a molecular weight of 327.38 g/mol. Its IUPAC name is 6-[3-(4-amino-2-fluoroanilino)prop-1-ynyl]-2-methyl-1,3-benzothiazol-4-ol.

Molecular Properties

Compound Name6-[3-(4-amino-2-fluoroanilino)prop-1-ynyl]-2-methyl-1,3-benzothiazol-4-ol
PubChem CID165017524
Molecular FormulaC17H14FN3OS
Molecular Weight327.38 g/mol
Exact Mass327.08
IUPAC Name6-[3-(4-amino-2-fluoroanilino)prop-1-ynyl]-2-methyl-1,3-benzothiazol-4-ol
SMILESCc1nc2c(O)cc(C#CCNc3ccc(N)cc3F)cc2s1
InChIInChI=1S/C17H14FN3OS/c1-10-21-17-15(22)7-11(8-16(17)23-10)3-2-6-20-14-5-4-12(19)9-13(14)18/h4-5,7-9,20,22H,6,19H2,1H3
InChIKeyWZNNSAJVMKVZPC-UHFFFAOYSA-N
XLogP3.50
TPSA71.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-amino-2-fluoroanilino)prop-1-ynyl]-2-methyl-1,3-benzothiazol-4-ol?
The IUPAC name of 6-[3-(4-amino-2-fluoroanilino)prop-1-ynyl]-2-methyl-1,3-benzothiazol-4-ol (CID 165017524) is 6-[3-(4-amino-2-fluoroanilino)prop-1-ynyl]-2-methyl-1,3-benzothiazol-4-ol.
What is the SMILES notation for 6-[3-(4-amino-2-fluoroanilino)prop-1-ynyl]-2-methyl-1,3-benzothiazol-4-ol?
The canonical SMILES for 6-[3-(4-amino-2-fluoroanilino)prop-1-ynyl]-2-methyl-1,3-benzothiazol-4-ol is Cc1nc2c(O)cc(C#CCNc3ccc(N)cc3F)cc2s1.
What is the InChIKey of 6-[3-(4-amino-2-fluoroanilino)prop-1-ynyl]-2-methyl-1,3-benzothiazol-4-ol?
The InChIKey is WZNNSAJVMKVZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3OS/c1-10-21-17-15(22)7-11(8-16(17)23-10)3-2-6-20-14-5-4-12(19)9-13(14)18/h4-5,7-9,20,22H,6,19H2,1H3.
What are the key properties of 6-[3-(4-amino-2-fluoroanilino)prop-1-ynyl]-2-methyl-1,3-benzothiazol-4-ol?
6-[3-(4-amino-2-fluoroanilino)prop-1-ynyl]-2-methyl-1,3-benzothiazol-4-ol has a molecular weight of 327.38 g/mol, XLogP of 3.50, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-amino-2-fluoroanilino)prop-1-ynyl]-2-methyl-1,3-benzothiazol-4-ol is sourced from PubChem (CID 165017524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).