N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-4-oxochromene-2-carboxamide

C21H15FN2O3S2 — CID 16850176

IUPACN-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-4-oxochromene-2-carboxamide
SMILESO=C(Nc1nc(CSCc2ccc(F)cc2)cs1)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C21H15FN2O3S2/c22-14-7-5-13(6-8-14)10-28-11-15-12-29-21(23-15)24-20(26)19-9-17(25)16-3-1-2-4-18(16)27-19/h1-9,12H,10-11H2,(H,23,24,26)
InChIKeyCEZWMOYIDJGITJ-UHFFFAOYSA-N
MW426.49 g/mol
LogP5.07
Rot. Bonds6

About N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-4-oxochromene-2-carboxamide

N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-4-oxochromene-2-carboxamide (PubChem CID 16850176) has the molecular formula C21H15FN2O3S2 and a molecular weight of 426.49 g/mol. Its IUPAC name is N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-4-oxochromene-2-carboxamide
PubChem CID16850176
Molecular FormulaC21H15FN2O3S2
Molecular Weight426.49 g/mol
Exact Mass426.05
IUPAC NameN-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-4-oxochromene-2-carboxamide
SMILESO=C(Nc1nc(CSCc2ccc(F)cc2)cs1)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C21H15FN2O3S2/c22-14-7-5-13(6-8-14)10-28-11-15-12-29-21(23-15)24-20(26)19-9-17(25)16-3-1-2-4-18(16)27-19/h1-9,12H,10-11H2,(H,23,24,26)
InChIKeyCEZWMOYIDJGITJ-UHFFFAOYSA-N
XLogP5.07
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.49
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(4-oxo-4H-chromene-2-carboxamido)thiazole-4-carboxylate
CID 3386436
Ethyl 2-[2-[(4-oxochromene-2-carbonyl)amino]-1,3-thiazol-4-yl]acetate
CID 3548924
N-(4-(4-methoxyphenyl)thiazol-2-yl)-4-oxo-4H-chromene-2-carboxamide
CID 3397982
4-oxo-N-(4-phenylthiazol-2-yl)-4H-chromene-2-carboxamide
CID 746084
N-(4-(4-fluorophenyl)thiazol-2-yl)-4-oxo-4H-chromene-2-carboxamide
CID 3392320
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-oxochromene-2-carboxamide
CID 4119913
2-fluoro-N-[4-(phenoxymethyl)-1,3-thiazol-2-yl]benzamide
CID 4626253
4-oxo-N-(4-(p-tolyl)thiazol-2-yl)-4H-chromene-2-carboxamide
CID 5146842
4-oxo-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]chromene-2-carboxamide
CID 168273387
4-oxo-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]chromene-2-carboxamide
CID 168283646
N-[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]-4-oxochromene-2-carboxamide
CID 168293794
N-(4-methyl-1,3-thiazol-2-yl)-2-(4-propanoylphenoxy)acetamide
CID 2101250

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-4-oxochromene-2-carboxamide?
The IUPAC name of N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-4-oxochromene-2-carboxamide (CID 16850176) is N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-4-oxochromene-2-carboxamide is O=C(Nc1nc(CSCc2ccc(F)cc2)cs1)c1cc(=O)c2ccccc2o1.
What is the InChIKey of N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-4-oxochromene-2-carboxamide?
The InChIKey is CEZWMOYIDJGITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O3S2/c22-14-7-5-13(6-8-14)10-28-11-15-12-29-21(23-15)24-20(26)19-9-17(25)16-3-1-2-4-18(16)27-19/h1-9,12H,10-11H2,(H,23,24,26).
What are the key properties of N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-4-oxochromene-2-carboxamide?
N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-4-oxochromene-2-carboxamide has a molecular weight of 426.49 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 16850176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).