[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-methyl-2-nitrobenzoate

C18H13FN2O4S — CID 7569414

IUPAC[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)OCc2csc(-c3ccc(F)cc3)n2)c1[N+](=O)[O-]
InChIInChI=1S/C18H13FN2O4S/c1-11-3-2-4-15(16(11)21(23)24)18(22)25-9-14-10-26-17(20-14)12-5-7-13(19)8-6-12/h2-8,10H,9H2,1H3
InChIKeyYSMSKCSFBLMOEZ-UHFFFAOYSA-N
MW372.38 g/mol
LogP4.52
Rot. Bonds5

About [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-methyl-2-nitrobenzoate

[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-methyl-2-nitrobenzoate (PubChem CID 7569414) has the molecular formula C18H13FN2O4S and a molecular weight of 372.38 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-methyl-2-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-methyl-2-nitrobenzoate
PubChem CID7569414
Molecular FormulaC18H13FN2O4S
Molecular Weight372.38 g/mol
Exact Mass372.06
IUPAC Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)OCc2csc(-c3ccc(F)cc3)n2)c1[N+](=O)[O-]
InChIInChI=1S/C18H13FN2O4S/c1-11-3-2-4-15(16(11)21(23)24)18(22)25-9-14-10-26-17(20-14)12-5-7-13(19)8-6-12/h2-8,10H,9H2,1H3
InChIKeyYSMSKCSFBLMOEZ-UHFFFAOYSA-N
XLogP4.52
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-nitrobenzoate
CID 24819871
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-nitrobenzoate
CID 25162704
(2-Phenyl-1,3-thiazol-4-yl)methyl 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate
CID 4834848
[2-(4-Methylphenyl)-1,3-thiazol-4-yl]methyl 2-(2-nitrophenyl)acetate
CID 7832976
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-amino-5-nitrobenzoate
CID 24818341
(2-Phenyl-1,3-thiazol-4-yl)methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 2528088
(2-Phenyl-1,3-thiazol-4-yl)methyl benzoate
CID 2386621
(E)-methyl 4-(2-cyano-2-(4-(4-nitrophenyl)thiazol-2-yl)vinyl)benzoate
CID 5925332
4-[4-(4-Fluoro-phenyl)-thiazol-2-yl]-2'-nitro-biphenyl-2-carboxylic acid methyl ester
CID 86679837
Ethyl 2-(((2-(trifluoromethyl)thiazol-4-yl)methoxy)amino)benzoate
CID 90258571
Ethyl 2-[(3-ethoxy-3-oxopropanoyl)-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]amino]-3-ethylbenzoate
CID 118451793
Ethyl 2-[(3-ethoxy-3-oxopropanoyl)-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]amino]benzoate
CID 142798922

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-methyl-2-nitrobenzoate?
The IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-methyl-2-nitrobenzoate (CID 7569414) is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-methyl-2-nitrobenzoate.
What is the SMILES notation for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-methyl-2-nitrobenzoate?
The canonical SMILES for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-methyl-2-nitrobenzoate is Cc1cccc(C(=O)OCc2csc(-c3ccc(F)cc3)n2)c1[N+](=O)[O-].
What is the InChIKey of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-methyl-2-nitrobenzoate?
The InChIKey is YSMSKCSFBLMOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O4S/c1-11-3-2-4-15(16(11)21(23)24)18(22)25-9-14-10-26-17(20-14)12-5-7-13(19)8-6-12/h2-8,10H,9H2,1H3.
What are the key properties of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-methyl-2-nitrobenzoate?
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-methyl-2-nitrobenzoate has a molecular weight of 372.38 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-methyl-2-nitrobenzoate is sourced from PubChem (CID 7569414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).