[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate

C18H13F2N3O4S — CID 7833919

IUPAC[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESC[C@H](OC(=O)c1cc[n+]([O-])cc1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1
InChIInChI=1S/C18H13F2N3O4S/c1-10(27-17(25)11-4-6-23(26)7-5-11)16(24)22-18-21-15(9-28-18)12-2-3-13(19)14(20)8-12/h2-10H,1H3,(H,21,22,24)/t10-/m0/s1
InChIKeyRZBQJQQUEOPDCF-JTQLQIEISA-N
MW405.38 g/mol
LogP2.91
Rot. Bonds5

About [(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate

[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 7833919) has the molecular formula C18H13F2N3O4S and a molecular weight of 405.38 g/mol. Its IUPAC name is [(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID7833919
Molecular FormulaC18H13F2N3O4S
Molecular Weight405.38 g/mol
Exact Mass405.06
IUPAC Name[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESC[C@H](OC(=O)c1cc[n+]([O-])cc1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1
InChIInChI=1S/C18H13F2N3O4S/c1-10(27-17(25)11-4-6-23(26)7-5-11)16(24)22-18-21-15(9-28-18)12-2-3-13(19)14(20)8-12/h2-10H,1H3,(H,21,22,24)/t10-/m0/s1
InChIKeyRZBQJQQUEOPDCF-JTQLQIEISA-N
XLogP2.91
TPSA95.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[1-[[4-(3,4-Difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 4880900
[(4-Phenyl-1,3-thiazol-2-yl)carbamoyl]methyl 2-chloropyridine-3-carboxylate
CID 2361839
[2-Oxo-2-(1,3-thiazol-2-ylamino)ethyl] 2-methylquinoline-4-carboxylate
CID 2166024
[2-Oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7834111
[2-[[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2113807
[2-[[4-(3-Nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate
CID 2363253
[2-[(6-Methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] pyridine-4-carboxylate
CID 2448427
Pyridine-2-carboxylic acid (4-phenyl-thiazol-2-ylcarbamoyl)-methyl ester
CID 3155677
Methyl 5-(3-fluorophenyl)-2-[(3-methylpyridine-4-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 24765117
N-[6-(6-fluoropyridine-3-carbonyl)-7-oxo-4H-pyrano[3,4-d][1,3]thiazol-2-yl]acetamide
CID 87423467
tert-butyl N-[2-[[2-[2-[(5-fluoropyridine-2-carbonyl)amino]-1,3-thiazol-4-yl]phenyl]methoxy]ethyl]-N-methylcarbamate
CID 177213925
N-[4-[2-(2,2-difluoroethoxymethyl)phenyl]-1,3-thiazol-2-yl]-5-fluoropyridine-2-carboxamide
CID 177213930

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate (CID 7833919) is [(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate is C[C@H](OC(=O)c1cc[n+]([O-])cc1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1.
What is the InChIKey of [(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is RZBQJQQUEOPDCF-JTQLQIEISA-N. The full InChI is InChI=1S/C18H13F2N3O4S/c1-10(27-17(25)11-4-6-23(26)7-5-11)16(24)22-18-21-15(9-28-18)12-2-3-13(19)14(20)8-12/h2-10H,1H3,(H,21,22,24)/t10-/m0/s1.
What are the key properties of [(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate?
[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 405.38 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 7833919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).