2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-6-fluorobenzoic acid

C15H14FN3O4S — CID 168625408

IUPAC2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-6-fluorobenzoic acid
SMILESCCOC(=O)Cc1csc(NN=Cc2cccc(F)c2C(=O)O)n1
InChIInChI=1S/C15H14FN3O4S/c1-2-23-12(20)6-10-8-24-15(18-10)19-17-7-9-4-3-5-11(16)13(9)14(21)22/h3-5,7-8H,2,6H2,1H3,(H,18,19)(H,21,22)
InChIKeyGMMKQNWKLABLAN-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.53
Rot. Bonds7

About 2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-6-fluorobenzoic acid

2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-6-fluorobenzoic acid (PubChem CID 168625408) 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]-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-6-fluorobenzoic acid
PubChem CID168625408
Molecular FormulaC15H14FN3O4S
Molecular Weight351.36 g/mol
Exact Mass351.07
IUPAC Name2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-6-fluorobenzoic acid
SMILESCCOC(=O)Cc1csc(NN=Cc2cccc(F)c2C(=O)O)n1
InChIInChI=1S/C15H14FN3O4S/c1-2-23-12(20)6-10-8-24-15(18-10)19-17-7-9-4-3-5-11(16)13(9)14(21)22/h3-5,7-8H,2,6H2,1H3,(H,18,19)(H,21,22)
InChIKeyGMMKQNWKLABLAN-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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Related Compounds

ethyl 2-[2-[2-[(2,3,4-trifluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622705
ethyl 2-[2-[2-[[2-fluoro-3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622790
ethyl 2-[2-[2-[(2-oxobenzimidazol-4-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624867
ethyl 2-[2-[(2Z)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 5348591
ethyl 2-[2-[2-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622726
ethyl 2-[2-[2-[(2,5-dibromo-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625022
ethyl 2-[2-[2-[(4-ethoxy-2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623802
ethyl 2-[2-[2-[[2-methoxy-3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624137
ethyl 2-[2-[2-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623252
ethyl 2-[2-[2-[(2,3-difluoro-4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622922
ethyl 2-[2-[2-[[2-(4-chlorophenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623417
ethyl 2-[2-[2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625335

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-6-fluorobenzoic acid?
The IUPAC name of 2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-6-fluorobenzoic acid (CID 168625408) is 2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-6-fluorobenzoic acid.
What is the SMILES notation for 2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-6-fluorobenzoic acid?
The canonical SMILES for 2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-6-fluorobenzoic acid is CCOC(=O)Cc1csc(NN=Cc2cccc(F)c2C(=O)O)n1.
What is the InChIKey of 2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-6-fluorobenzoic acid?
The InChIKey is GMMKQNWKLABLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O4S/c1-2-23-12(20)6-10-8-24-15(18-10)19-17-7-9-4-3-5-11(16)13(9)14(21)22/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]-6-fluorobenzoic acid?
2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-6-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]-6-fluorobenzoic acid is sourced from PubChem (CID 168625408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).