[(5S)-5-[2-(2,4-difluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium

C18H23F2N4O3S+ — CID 9419677

IUPAC[(5S)-5-[2-(2,4-difluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
SMILESCC(C)NC(=O)C[NH+](C)CC1=NC(=O)[C@H](CC(=O)Nc2ccc(F)cc2F)S1
InChIInChI=1S/C18H22F2N4O3S/c1-10(2)21-16(26)8-24(3)9-17-23-18(27)14(28-17)7-15(25)22-13-5-4-11(19)6-12(13)20/h4-6,10,14H,7-9H2,1-3H3,(H,21,26)(H,22,25)/p+1/t14-/m0/s1
InChIKeyAIDGLVFLYULFOU-AWEZNQCLSA-O
MW413.47 g/mol
LogP0.37
Rot. Bonds8

About [(5S)-5-[2-(2,4-difluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium

[(5S)-5-[2-(2,4-difluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (PubChem CID 9419677) has the molecular formula C18H23F2N4O3S+ and a molecular weight of 413.47 g/mol. Its IUPAC name is [(5S)-5-[2-(2,4-difluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.

Molecular Properties

Compound Name[(5S)-5-[2-(2,4-difluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
PubChem CID9419677
Molecular FormulaC18H23F2N4O3S+
Molecular Weight413.47 g/mol
Exact Mass413.15
IUPAC Name[(5S)-5-[2-(2,4-difluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
SMILESCC(C)NC(=O)C[NH+](C)CC1=NC(=O)[C@H](CC(=O)Nc2ccc(F)cc2F)S1
InChIInChI=1S/C18H22F2N4O3S/c1-10(2)21-16(26)8-24(3)9-17-23-18(27)14(28-17)7-15(25)22-13-5-4-11(19)6-12(13)20/h4-6,10,14H,7-9H2,1-3H3,(H,21,26)(H,22,25)/p+1/t14-/m0/s1
InChIKeyAIDGLVFLYULFOU-AWEZNQCLSA-O
XLogP0.37
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[(5R)-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9419688
[(5R)-5-[2-(4-ethoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9419695
[(5S)-5-[2-(4-ethoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9419701
[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9049449
2-[(5S)-2-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]-4-oxo-1,3-thiazol-5-yl]-N-(2-methylphenyl)acetamide
CID 9419673
N-(2-fluorophenyl)-2-[(5S)-2-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 7987486
[2-(2,4-difluoroanilino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 2658603
N-(2,4-difluorophenyl)-2-(4-oxo-2-propylimino-1,3-thiazolidin-5-yl)acetamide
CID 135468748
2-[(5S)-2-[4-[(2S)-butan-2-yl]phenyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-difluorophenyl)acetamide
CID 135691720
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 9028549
N-(2,4-difluorophenyl)-2-[(5R)-2-(2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135692172
2-[(2S,3R,4S,5R)-5-[[(2,4-difluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide
CID 40781493

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[2-(2,4-difluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The IUPAC name of [(5S)-5-[2-(2,4-difluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (CID 9419677) is [(5S)-5-[2-(2,4-difluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.
What is the SMILES notation for [(5S)-5-[2-(2,4-difluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The canonical SMILES for [(5S)-5-[2-(2,4-difluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is CC(C)NC(=O)C[NH+](C)CC1=NC(=O)[C@H](CC(=O)Nc2ccc(F)cc2F)S1.
What is the InChIKey of [(5S)-5-[2-(2,4-difluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The InChIKey is AIDGLVFLYULFOU-AWEZNQCLSA-O. The full InChI is InChI=1S/C18H22F2N4O3S/c1-10(2)21-16(26)8-24(3)9-17-23-18(27)14(28-17)7-15(25)22-13-5-4-11(19)6-12(13)20/h4-6,10,14H,7-9H2,1-3H3,(H,21,26)(H,22,25)/p+1/t14-/m0/s1.
What are the key properties of [(5S)-5-[2-(2,4-difluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
[(5S)-5-[2-(2,4-difluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium has a molecular weight of 413.47 g/mol, XLogP of 0.37, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-[2-(2,4-difluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is sourced from PubChem (CID 9419677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).