2-fluoro-N-[4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide

C21H16FN3O3S — CID 21009055

IUPAC2-fluoro-N-[4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide
SMILESC=CCN1C(=O)COc2ccc(-c3csc(NC(=O)c4ccccc4F)n3)cc21
InChIInChI=1S/C21H16FN3O3S/c1-2-9-25-17-10-13(7-8-18(17)28-11-19(25)26)16-12-29-21(23-16)24-20(27)14-5-3-4-6-15(14)22/h2-8,10,12H,1,9,11H2,(H,23,24,27)
InChIKeyRQYYANWWSRNXRD-UHFFFAOYSA-N
MW409.44 g/mol
LogP4.11
Rot. Bonds5

About 2-fluoro-N-[4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide

2-fluoro-N-[4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide (PubChem CID 21009055) has the molecular formula C21H16FN3O3S and a molecular weight of 409.44 g/mol. Its IUPAC name is 2-fluoro-N-[4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide
PubChem CID21009055
Molecular FormulaC21H16FN3O3S
Molecular Weight409.44 g/mol
Exact Mass409.09
IUPAC Name2-fluoro-N-[4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide
SMILESC=CCN1C(=O)COc2ccc(-c3csc(NC(=O)c4ccccc4F)n3)cc21
InChIInChI=1S/C21H16FN3O3S/c1-2-9-25-17-10-13(7-8-18(17)28-11-19(25)26)16-12-29-21(23-16)24-20(27)14-5-3-4-6-15(14)22/h2-8,10,12H,1,9,11H2,(H,23,24,27)
InChIKeyRQYYANWWSRNXRD-UHFFFAOYSA-N
XLogP4.11
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-fluoro-N-[4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide with MolForge

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Related Compounds

4-methyl-N-[4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide
CID 20997475
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-fluorobenzamide
CID 8504539
N-[4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 20995435
4-chloro-N-[4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide
CID 20995425
N-[4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide
CID 20995409
3-bromo-N-[4-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide
CID 20997530
3-chloro-N-[4-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide
CID 20997529
2-fluoro-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide
CID 4089252
N-[5-methyl-4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 20997508
N-[4-(3-chloro-4-fluorophenyl)-1,3-thiazol-2-yl]-2-fluorobenzamide
CID 47072656
2-fluoro-N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]benzamide
CID 36539454
4-chloro-N-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide
CID 22694411

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 2-fluoro-N-[4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide (CID 21009055) is 2-fluoro-N-[4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-[4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 2-fluoro-N-[4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide is C=CCN1C(=O)COc2ccc(-c3csc(NC(=O)c4ccccc4F)n3)cc21.
What is the InChIKey of 2-fluoro-N-[4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is RQYYANWWSRNXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O3S/c1-2-9-25-17-10-13(7-8-18(17)28-11-19(25)26)16-12-29-21(23-16)24-20(27)14-5-3-4-6-15(14)22/h2-8,10,12H,1,9,11H2,(H,23,24,27).
What are the key properties of 2-fluoro-N-[4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide?
2-fluoro-N-[4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 409.44 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 21009055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).