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

C18H14FN3O4S — CID 7650976

IUPAC[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)OCc2csc(-c3ccc(F)cc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H14FN3O4S/c1-20-15-7-4-12(8-16(15)22(24)25)18(23)26-9-14-10-27-17(21-14)11-2-5-13(19)6-3-11/h2-8,10,20H,9H2,1H3
InChIKeyCKBHMIGHIYHVGR-UHFFFAOYSA-N
MW387.39 g/mol
LogP4.26
Rot. Bonds6

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

[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-(methylamino)-3-nitrobenzoate (PubChem CID 7650976) has the molecular formula C18H14FN3O4S and a molecular weight of 387.39 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-(methylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-(methylamino)-3-nitrobenzoate
PubChem CID7650976
Molecular FormulaC18H14FN3O4S
Molecular Weight387.39 g/mol
Exact Mass387.07
IUPAC Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)OCc2csc(-c3ccc(F)cc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H14FN3O4S/c1-20-15-7-4-12(8-16(15)22(24)25)18(23)26-9-14-10-27-17(21-14)11-2-5-13(19)6-3-11/h2-8,10,20H,9H2,1H3
InChIKeyCKBHMIGHIYHVGR-UHFFFAOYSA-N
XLogP4.26
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-(methylamino)-3-nitrobenzoate?
The IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-(methylamino)-3-nitrobenzoate (CID 7650976) is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-(methylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-(methylamino)-3-nitrobenzoate?
The canonical SMILES for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-(methylamino)-3-nitrobenzoate is CNc1ccc(C(=O)OCc2csc(-c3ccc(F)cc3)n2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-(methylamino)-3-nitrobenzoate?
The InChIKey is CKBHMIGHIYHVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O4S/c1-20-15-7-4-12(8-16(15)22(24)25)18(23)26-9-14-10-27-17(21-14)11-2-5-13(19)6-3-11/h2-8,10,20H,9H2,1H3.
What are the key properties of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-(methylamino)-3-nitrobenzoate?
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-(methylamino)-3-nitrobenzoate has a molecular weight of 387.39 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-(methylamino)-3-nitrobenzoate is sourced from PubChem (CID 7650976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).