2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-fluorobenzoic acid

C15H14FN3O4S — CID 168625409

IUPAC2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-fluorobenzoic acid
SMILESCCOC(=O)Cc1csc(NN=Cc2c(F)cccc2C(=O)O)n1
InChIInChI=1S/C15H14FN3O4S/c1-2-23-13(20)6-9-8-24-15(18-9)19-17-7-11-10(14(21)22)4-3-5-12(11)16/h3-5,7-8H,2,6H2,1H3,(H,18,19)(H,21,22)
InChIKeyLPCADEIHNAHMIU-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.53
Rot. Bonds7

About 2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-fluorobenzoic acid

2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-fluorobenzoic acid (PubChem CID 168625409) has the molecular formula C15H14FN3O4S and a molecular weight of 351.36 g/mol. Its IUPAC name is 2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-fluorobenzoic acid
PubChem CID168625409
Molecular FormulaC15H14FN3O4S
Molecular Weight351.36 g/mol
Exact Mass351.07
IUPAC Name2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-fluorobenzoic acid
SMILESCCOC(=O)Cc1csc(NN=Cc2c(F)cccc2C(=O)O)n1
InChIInChI=1S/C15H14FN3O4S/c1-2-23-13(20)6-9-8-24-15(18-9)19-17-7-11-10(14(21)22)4-3-5-12(11)16/h3-5,7-8H,2,6H2,1H3,(H,18,19)(H,21,22)
InChIKeyLPCADEIHNAHMIU-UHFFFAOYSA-N
XLogP2.53
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-fluorobenzoic acid?
The IUPAC name of 2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-fluorobenzoic acid (CID 168625409) is 2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-fluorobenzoic acid.
What is the SMILES notation for 2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-fluorobenzoic acid?
The canonical SMILES for 2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-fluorobenzoic acid is CCOC(=O)Cc1csc(NN=Cc2c(F)cccc2C(=O)O)n1.
What is the InChIKey of 2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-fluorobenzoic acid?
The InChIKey is LPCADEIHNAHMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O4S/c1-2-23-13(20)6-9-8-24-15(18-9)19-17-7-11-10(14(21)22)4-3-5-12(11)16/h3-5,7-8H,2,6H2,1H3,(H,18,19)(H,21,22).
What are the key properties of 2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-fluorobenzoic acid?
2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-fluorobenzoic acid has a molecular weight of 351.36 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-fluorobenzoic acid is sourced from PubChem (CID 168625409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).