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

C21H18ClN3O4S — CID 168623825

IUPAC2-chloro-4-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]benzoic acid
SMILESCCOC(=O)Cc1csc(NN=Cc2ccccc2-c2ccc(C(=O)O)c(Cl)c2)n1
InChIInChI=1S/C21H18ClN3O4S/c1-2-29-19(26)10-15-12-30-21(24-15)25-23-11-14-5-3-4-6-16(14)13-7-8-17(20(27)28)18(22)9-13/h3-9,11-12H,2,10H2,1H3,(H,24,25)(H,27,28)
InChIKeyFKQVTDLFLFQHRZ-UHFFFAOYSA-N
MW443.91 g/mol
LogP4.71
Rot. Bonds8

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

2-chloro-4-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]benzoic acid (PubChem CID 168623825) has the molecular formula C21H18ClN3O4S and a molecular weight of 443.91 g/mol. Its IUPAC name is 2-chloro-4-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]benzoic acid
PubChem CID168623825
Molecular FormulaC21H18ClN3O4S
Molecular Weight443.91 g/mol
Exact Mass443.07
IUPAC Name2-chloro-4-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]benzoic acid
SMILESCCOC(=O)Cc1csc(NN=Cc2ccccc2-c2ccc(C(=O)O)c(Cl)c2)n1
InChIInChI=1S/C21H18ClN3O4S/c1-2-29-19(26)10-15-12-30-21(24-15)25-23-11-14-5-3-4-6-16(14)13-7-8-17(20(27)28)18(22)9-13/h3-9,11-12H,2,10H2,1H3,(H,24,25)(H,27,28)
InChIKeyFKQVTDLFLFQHRZ-UHFFFAOYSA-N
XLogP4.71
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 54.71
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'}

Analyze 2-chloro-4-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]benzoic acid with MolForge

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Related Compounds

ethyl 2-[2-[2-[[2-(4-chlorophenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623417
ethyl 2-[2-[2-[[2-(4-phenylmethoxyphenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623651
ethyl 2-[2-[(2Z)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 5348591
ethyl 2-[2-[2-[(2-chloro-4-iodophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625012
ethyl 2-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623819
ethyl 2-[2-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168600692
ethyl 2-[2-[2-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623901
ethyl 2-[2-[2-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623033
2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-6-fluorobenzoic acid
CID 168625408
ethyl 2-[2-[2-[(5-chloro-2-fluoro-4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622977
ethyl 2-[2-[2-[(4-chloro-3-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622672
ethyl 2-[2-[2-[(5-chloro-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622889

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]benzoic acid?
The IUPAC name of 2-chloro-4-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]benzoic acid (CID 168623825) is 2-chloro-4-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]benzoic acid is CCOC(=O)Cc1csc(NN=Cc2ccccc2-c2ccc(C(=O)O)c(Cl)c2)n1.
What is the InChIKey of 2-chloro-4-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]benzoic acid?
The InChIKey is FKQVTDLFLFQHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O4S/c1-2-29-19(26)10-15-12-30-21(24-15)25-23-11-14-5-3-4-6-16(14)13-7-8-17(20(27)28)18(22)9-13/h3-9,11-12H,2,10H2,1H3,(H,24,25)(H,27,28).
What are the key properties of 2-chloro-4-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]benzoic acid?
2-chloro-4-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]benzoic acid has a molecular weight of 443.91 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]benzoic acid is sourced from PubChem (CID 168623825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).