N-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide

C24H17BrFN3O2S2 — CID 18899806

IUPACN-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
SMILESO=C(CSc1cccc(NC(=O)c2ccc(F)cc2)c1)Nc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C24H17BrFN3O2S2/c25-17-8-4-15(5-9-17)21-13-33-24(28-21)29-22(30)14-32-20-3-1-2-19(12-20)27-23(31)16-6-10-18(26)11-7-16/h1-13H,14H2,(H,27,31)(H,28,29,30)
InChIKeyHJSUQAWUYTYSGO-UHFFFAOYSA-N
MW542.46 g/mol
LogP6.69
Rot. Bonds7

About N-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide

N-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide (PubChem CID 18899806) has the molecular formula C24H17BrFN3O2S2 and a molecular weight of 542.46 g/mol. Its IUPAC name is N-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
PubChem CID18899806
Molecular FormulaC24H17BrFN3O2S2
Molecular Weight542.46 g/mol
Exact Mass540.99
IUPAC NameN-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
SMILESO=C(CSc1cccc(NC(=O)c2ccc(F)cc2)c1)Nc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C24H17BrFN3O2S2/c25-17-8-4-15(5-9-17)21-13-33-24(28-21)29-22(30)14-32-20-3-1-2-19(12-20)27-23(31)16-6-10-18(26)11-7-16/h1-13H,14H2,(H,27,31)(H,28,29,30)
InChIKeyHJSUQAWUYTYSGO-UHFFFAOYSA-N
XLogP6.69
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.46
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18900022
4-methyl-N-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]benzamide
CID 18900524
4-methoxy-N-[3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]benzamide
CID 18899667
3-methyl-N-[3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]benzamide
CID 18900459
N-[3-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 18900520
N-[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 19712249
N-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18900085
N-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide
CID 18899657
N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19303389
N-[(Z)-3-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 19303967
N-[(Z)-3-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 19303751
4-fluoro-N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18899785

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide?
The IUPAC name of N-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide (CID 18899806) is N-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide?
The canonical SMILES for N-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide is O=C(CSc1cccc(NC(=O)c2ccc(F)cc2)c1)Nc1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of N-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide?
The InChIKey is HJSUQAWUYTYSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrFN3O2S2/c25-17-8-4-15(5-9-17)21-13-33-24(28-21)29-22(30)14-32-20-3-1-2-19(12-20)27-23(31)16-6-10-18(26)11-7-16/h1-13H,14H2,(H,27,31)(H,28,29,30).
What are the key properties of N-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide?
N-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide has a molecular weight of 542.46 g/mol, XLogP of 6.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide is sourced from PubChem (CID 18899806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).