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

C17H10ClFN2O4S — CID 7768174

IUPAC[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-chloro-3-nitrobenzoate
SMILESO=C(OCc1csc(-c2ccc(F)cc2)n1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H10ClFN2O4S/c18-14-6-3-11(7-15(14)21(23)24)17(22)25-8-13-9-26-16(20-13)10-1-4-12(19)5-2-10/h1-7,9H,8H2
InChIKeyDYSQKJQXTGXQMF-UHFFFAOYSA-N
MW392.80 g/mol
LogP4.87
Rot. Bonds5

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

[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-chloro-3-nitrobenzoate (PubChem CID 7768174) has the molecular formula C17H10ClFN2O4S and a molecular weight of 392.80 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-chloro-3-nitrobenzoate
PubChem CID7768174
Molecular FormulaC17H10ClFN2O4S
Molecular Weight392.80 g/mol
Exact Mass392.00
IUPAC Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-chloro-3-nitrobenzoate
SMILESO=C(OCc1csc(-c2ccc(F)cc2)n1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H10ClFN2O4S/c18-14-6-3-11(7-15(14)21(23)24)17(22)25-8-13-9-26-16(20-13)10-1-4-12(19)5-2-10/h1-7,9H,8H2
InChIKeyDYSQKJQXTGXQMF-UHFFFAOYSA-N
XLogP4.87
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.80
LogP ≤ 54.87
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-Phenyl-1,3-thiazol-4-yl)methyl 4-amino-3-nitrobenzoate
CID 4528351
(2-Phenyl-1,3-thiazol-4-yl)methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 2528088
6-(((4-methylthiazol-2-yl)thio)methyl)-4-oxo-4H-pyran-3-yl 4-chloro-3-nitrobenzoate
CID 18574017
(2-phenyl-1,3-thiazol-4-yl)methyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate
CID 59632799
(2-phenyl-1,3-thiazol-4-yl)methyl 4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]benzoate
CID 72344022
(2-phenyl-1,3-thiazol-4-yl)methyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate
CID 90977637
(2-Phenyl-1,3-thiazol-4-yl)methyl 2-chloro-4,5-difluorobenzoate
CID 2395833
[2-[[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 4789266
(2-Phenyl-1,3-thiazol-4-yl)methyl 2-chloro-6-fluorobenzoate
CID 7503990
[2-(4-Fluorophenyl)-1,3-thiazol-4-yl]methyl 3-methyl-2-nitrobenzoate
CID 7569414
[2-(4-Fluorophenyl)-1,3-thiazol-4-yl]methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7678804
[2-(4-Fluorophenyl)-1,3-thiazol-4-yl]methyl 3-nitrobenzoate
CID 7775197

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-chloro-3-nitrobenzoate?
The IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-chloro-3-nitrobenzoate (CID 7768174) is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-chloro-3-nitrobenzoate.
What is the SMILES notation for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-chloro-3-nitrobenzoate?
The canonical SMILES for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-chloro-3-nitrobenzoate is O=C(OCc1csc(-c2ccc(F)cc2)n1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-chloro-3-nitrobenzoate?
The InChIKey is DYSQKJQXTGXQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClFN2O4S/c18-14-6-3-11(7-15(14)21(23)24)17(22)25-8-13-9-26-16(20-13)10-1-4-12(19)5-2-10/h1-7,9H,8H2.
What are the key properties of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-chloro-3-nitrobenzoate?
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-chloro-3-nitrobenzoate has a molecular weight of 392.80 g/mol, XLogP of 4.87, 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 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 7768174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).