[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-nitrobenzoate

C17H10ClFN2O4S — CID 7813743

IUPAC[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-nitrobenzoate
SMILESO=C(OCc1csc(-c2ccc(F)cc2)n1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H10ClFN2O4S/c18-15-6-5-13(21(23)24)7-14(15)17(22)25-8-12-9-26-16(20-12)10-1-3-11(19)4-2-10/h1-7,9H,8H2
InChIKeyLNIRWZCLXIBTLV-UHFFFAOYSA-N
MW392.80 g/mol
LogP4.87
Rot. Bonds5

About [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-nitrobenzoate

[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-nitrobenzoate (PubChem CID 7813743) 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 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-nitrobenzoate
PubChem CID7813743
Molecular FormulaC17H10ClFN2O4S
Molecular Weight392.80 g/mol
Exact Mass392.00
IUPAC Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-nitrobenzoate
SMILESO=C(OCc1csc(-c2ccc(F)cc2)n1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H10ClFN2O4S/c18-15-6-5-13(21(23)24)7-14(15)17(22)25-8-12-9-26-16(20-12)10-1-3-11(19)4-2-10/h1-7,9H,8H2
InChIKeyLNIRWZCLXIBTLV-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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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-nitrobenzoate?
The IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-nitrobenzoate (CID 7813743) is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-nitrobenzoate.
What is the SMILES notation for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-nitrobenzoate?
The canonical SMILES for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-nitrobenzoate is O=C(OCc1csc(-c2ccc(F)cc2)n1)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-nitrobenzoate?
The InChIKey is LNIRWZCLXIBTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClFN2O4S/c18-15-6-5-13(21(23)24)7-14(15)17(22)25-8-12-9-26-16(20-12)10-1-3-11(19)4-2-10/h1-7,9H,8H2.
What are the key properties of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-nitrobenzoate?
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-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 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 7813743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).