[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloro-4-fluorobenzoate

C19H14ClFN2O3S — CID 7825911

IUPAC[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloro-4-fluorobenzoate
SMILESCc1ccc(-c2csc(NC(=O)COC(=O)c3ccc(F)cc3Cl)n2)cc1
InChIInChI=1S/C19H14ClFN2O3S/c1-11-2-4-12(5-3-11)16-10-27-19(22-16)23-17(24)9-26-18(25)14-7-6-13(21)8-15(14)20/h2-8,10H,9H2,1H3,(H,22,23,24)
InChIKeyOFXJCVOJZSJNFH-UHFFFAOYSA-N
MW404.85 g/mol
LogP4.71
Rot. Bonds5

About [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloro-4-fluorobenzoate

[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloro-4-fluorobenzoate (PubChem CID 7825911) has the molecular formula C19H14ClFN2O3S and a molecular weight of 404.85 g/mol. Its IUPAC name is [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloro-4-fluorobenzoate.

Molecular Properties

Compound Name[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloro-4-fluorobenzoate
PubChem CID7825911
Molecular FormulaC19H14ClFN2O3S
Molecular Weight404.85 g/mol
Exact Mass404.04
IUPAC Name[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloro-4-fluorobenzoate
SMILESCc1ccc(-c2csc(NC(=O)COC(=O)c3ccc(F)cc3Cl)n2)cc1
InChIInChI=1S/C19H14ClFN2O3S/c1-11-2-4-12(5-3-11)16-10-27-19(22-16)23-17(24)9-26-18(25)14-7-6-13(21)8-15(14)20/h2-8,10H,9H2,1H3,(H,22,23,24)
InChIKeyOFXJCVOJZSJNFH-UHFFFAOYSA-N
XLogP4.71
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloro-4-fluorobenzoate?
The IUPAC name of [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloro-4-fluorobenzoate (CID 7825911) is [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloro-4-fluorobenzoate.
What is the SMILES notation for [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloro-4-fluorobenzoate?
The canonical SMILES for [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloro-4-fluorobenzoate is Cc1ccc(-c2csc(NC(=O)COC(=O)c3ccc(F)cc3Cl)n2)cc1.
What is the InChIKey of [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloro-4-fluorobenzoate?
The InChIKey is OFXJCVOJZSJNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN2O3S/c1-11-2-4-12(5-3-11)16-10-27-19(22-16)23-17(24)9-26-18(25)14-7-6-13(21)8-15(14)20/h2-8,10H,9H2,1H3,(H,22,23,24).
What are the key properties of [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloro-4-fluorobenzoate?
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloro-4-fluorobenzoate has a molecular weight of 404.85 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloro-4-fluorobenzoate is sourced from PubChem (CID 7825911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).