[4-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenyl] 2-chlorobenzoate

C23H15ClN2O2S — CID 46502111

IUPAC[4-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenyl] 2-chlorobenzoate
SMILESO=C(Oc1ccc(/C=N/c2nc(-c3ccccc3)cs2)cc1)c1ccccc1Cl
InChIInChI=1S/C23H15ClN2O2S/c24-20-9-5-4-8-19(20)22(27)28-18-12-10-16(11-13-18)14-25-23-26-21(15-29-23)17-6-2-1-3-7-17/h1-15H/b25-14+
InChIKeyDGAWLGFXRKYQJO-AFUMVMLFSA-N
MW418.91 g/mol
LogP6.43
Rot. Bonds5

About [4-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenyl] 2-chlorobenzoate

[4-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenyl] 2-chlorobenzoate (PubChem CID 46502111) has the molecular formula C23H15ClN2O2S and a molecular weight of 418.91 g/mol. Its IUPAC name is [4-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[4-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenyl] 2-chlorobenzoate
PubChem CID46502111
Molecular FormulaC23H15ClN2O2S
Molecular Weight418.91 g/mol
Exact Mass418.05
IUPAC Name[4-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenyl] 2-chlorobenzoate
SMILESO=C(Oc1ccc(/C=N/c2nc(-c3ccccc3)cs2)cc1)c1ccccc1Cl
InChIInChI=1S/C23H15ClN2O2S/c24-20-9-5-4-8-19(20)22(27)28-18-12-10-16(11-13-18)14-25-23-26-21(15-29-23)17-6-2-1-3-7-17/h1-15H/b25-14+
InChIKeyDGAWLGFXRKYQJO-AFUMVMLFSA-N
XLogP6.43
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.91
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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[4-[6-[4-(2-chlorobenzoyl)oxyphenyl]-2-pyridinyl]phenyl] 2-chlorobenzoate
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[4-[(Z)-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
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CID 91823828
[4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 17132309
[4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 110341128
1-(3,4-dimethoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)methanimine
CID 35580173
[4-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 2-chlorobenzoate
CID 3095618
[4-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 2-chlorobenzoate
CID 4669917
[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenyl] 2-chlorobenzoate?
The IUPAC name of [4-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenyl] 2-chlorobenzoate (CID 46502111) is [4-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenyl] 2-chlorobenzoate.
What is the SMILES notation for [4-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenyl] 2-chlorobenzoate?
The canonical SMILES for [4-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenyl] 2-chlorobenzoate is O=C(Oc1ccc(/C=N/c2nc(-c3ccccc3)cs2)cc1)c1ccccc1Cl.
What is the InChIKey of [4-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenyl] 2-chlorobenzoate?
The InChIKey is DGAWLGFXRKYQJO-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H15ClN2O2S/c24-20-9-5-4-8-19(20)22(27)28-18-12-10-16(11-13-18)14-25-23-26-21(15-29-23)17-6-2-1-3-7-17/h1-15H/b25-14+.
What are the key properties of [4-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenyl] 2-chlorobenzoate?
[4-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenyl] 2-chlorobenzoate has a molecular weight of 418.91 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 46502111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).