[[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]methylideneamino] 2-chlorobenzoate

C21H19ClN2O2S — CID 2820585

IUPAC[[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]methylideneamino] 2-chlorobenzoate
SMILESCC(C)(C)c1csc(-c2ccc(C=NOC(=O)c3ccccc3Cl)cc2)n1
InChIInChI=1S/C21H19ClN2O2S/c1-21(2,3)18-13-27-19(24-18)15-10-8-14(9-11-15)12-23-26-20(25)16-6-4-5-7-17(16)22/h4-13H,1-3H3
InChIKeyASOVQOOXWBPZLO-UHFFFAOYSA-N
MW398.92 g/mol
LogP5.95
Rot. Bonds4

About [[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]methylideneamino] 2-chlorobenzoate

[[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]methylideneamino] 2-chlorobenzoate (PubChem CID 2820585) has the molecular formula C21H19ClN2O2S and a molecular weight of 398.92 g/mol. Its IUPAC name is [[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]methylideneamino] 2-chlorobenzoate.

Molecular Properties

Compound Name[[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]methylideneamino] 2-chlorobenzoate
PubChem CID2820585
Molecular FormulaC21H19ClN2O2S
Molecular Weight398.92 g/mol
Exact Mass398.09
IUPAC Name[[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]methylideneamino] 2-chlorobenzoate
SMILESCC(C)(C)c1csc(-c2ccc(C=NOC(=O)c3ccccc3Cl)cc2)n1
InChIInChI=1S/C21H19ClN2O2S/c1-21(2,3)18-13-27-19(24-18)15-10-8-14(9-11-15)12-23-26-20(25)16-6-4-5-7-17(16)22/h4-13H,1-3H3
InChIKeyASOVQOOXWBPZLO-UHFFFAOYSA-N
XLogP5.95
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.92
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]methylideneamino] 2-chlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]prop-2-enoic acid
CID 170872178
4-tert-butyl-2-phenyl-1,3-thiazole
CID 608825
methyl 2-(4-tert-butyl-1,3-thiazol-2-yl)benzoate
CID 59820228
[(Z)-(4-bromophenyl)methylideneamino] 2-methylbenzoate
CID 5396246
(4-tert-butyl-1,3-thiazol-2-yl)methyl 3-amino-2-chlorobenzoate
CID 115936143
[4-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenyl] 2-chlorobenzoate
CID 46502111
[(E)-(4-methylphenyl)methylideneamino] 4-chlorobenzoate
CID 6894030
4-tert-butyl-2-(4-propylphenyl)-1,3-thiazole
CID 170887766
N'-(2-chlorobenzoyl)-2-(4-methoxyphenyl)-1,3-thiazole-4-carbohydrazide
CID 35929815
(benzylideneamino) 2,5-dichloropyridine-3-carboxylate
CID 2800464
[4-(hydroxyiminomethyl)phenyl] 2-chlorobenzoate
CID 880858
[4-[(E)-hydroxyiminomethyl]phenyl] 2-chlorobenzoate
CID 6897896

Frequently Asked Questions

What is the IUPAC name of [[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]methylideneamino] 2-chlorobenzoate?
The IUPAC name of [[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]methylideneamino] 2-chlorobenzoate (CID 2820585) is [[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]methylideneamino] 2-chlorobenzoate.
What is the SMILES notation for [[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]methylideneamino] 2-chlorobenzoate?
The canonical SMILES for [[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]methylideneamino] 2-chlorobenzoate is CC(C)(C)c1csc(-c2ccc(C=NOC(=O)c3ccccc3Cl)cc2)n1.
What is the InChIKey of [[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]methylideneamino] 2-chlorobenzoate?
The InChIKey is ASOVQOOXWBPZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2S/c1-21(2,3)18-13-27-19(24-18)15-10-8-14(9-11-15)12-23-26-20(25)16-6-4-5-7-17(16)22/h4-13H,1-3H3.
What are the key properties of [[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]methylideneamino] 2-chlorobenzoate?
[[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]methylideneamino] 2-chlorobenzoate has a molecular weight of 398.92 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]methylideneamino] 2-chlorobenzoate is sourced from PubChem (CID 2820585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).