N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C16H13FN4O3S — CID 166404942

IUPACN-[4-fluoro-3-(prop-2-enoylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESC=CC(=O)Nc1cc(NC(=O)c2cnc3n(c2=O)CCS3)ccc1F
InChIInChI=1S/C16H13FN4O3S/c1-2-13(22)20-12-7-9(3-4-11(12)17)19-14(23)10-8-18-16-21(15(10)24)5-6-25-16/h2-4,7-8H,1,5-6H2,(H,19,23)(H,20,22)
InChIKeyWQXHDFFWKMJDDT-UHFFFAOYSA-N
MW360.37 g/mol
LogP1.86
Rot. Bonds4

About N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 166404942) has the molecular formula C16H13FN4O3S and a molecular weight of 360.37 g/mol. Its IUPAC name is N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(prop-2-enoylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID166404942
Molecular FormulaC16H13FN4O3S
Molecular Weight360.37 g/mol
Exact Mass360.07
IUPAC NameN-[4-fluoro-3-(prop-2-enoylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESC=CC(=O)Nc1cc(NC(=O)c2cnc3n(c2=O)CCS3)ccc1F
InChIInChI=1S/C16H13FN4O3S/c1-2-13(22)20-12-7-9(3-4-11(12)17)19-14(23)10-8-18-16-21(15(10)24)5-6-25-16/h2-4,7-8H,1,5-6H2,(H,19,23)(H,20,22)
InChIKeyWQXHDFFWKMJDDT-UHFFFAOYSA-N
XLogP1.86
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 166404942) is N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is C=CC(=O)Nc1cc(NC(=O)c2cnc3n(c2=O)CCS3)ccc1F.
What is the InChIKey of N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is WQXHDFFWKMJDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O3S/c1-2-13(22)20-12-7-9(3-4-11(12)17)19-14(23)10-8-18-16-21(15(10)24)5-6-25-16/h2-4,7-8H,1,5-6H2,(H,19,23)(H,20,22).
What are the key properties of N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 360.37 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 166404942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).