(2-chloro-6-fluorophenyl)methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate

C18H14ClFN2O2S — CID 7957316

IUPAC(2-chloro-6-fluorophenyl)methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate
SMILESO=C(OCc1c(F)cccc1Cl)c1csc(NCc2ccccc2)n1
InChIInChI=1S/C18H14ClFN2O2S/c19-14-7-4-8-15(20)13(14)10-24-17(23)16-11-25-18(22-16)21-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H,21,22)
InChIKeyZPCOMVUPEUOLCS-UHFFFAOYSA-N
MW376.84 g/mol
LogP4.90
Rot. Bonds6

About (2-chloro-6-fluorophenyl)methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate

(2-chloro-6-fluorophenyl)methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate (PubChem CID 7957316) has the molecular formula C18H14ClFN2O2S and a molecular weight of 376.84 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate
PubChem CID7957316
Molecular FormulaC18H14ClFN2O2S
Molecular Weight376.84 g/mol
Exact Mass376.04
IUPAC Name(2-chloro-6-fluorophenyl)methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate
SMILESO=C(OCc1c(F)cccc1Cl)c1csc(NCc2ccccc2)n1
InChIInChI=1S/C18H14ClFN2O2S/c19-14-7-4-8-15(20)13(14)10-24-17(23)16-11-25-18(22-16)21-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H,21,22)
InChIKeyZPCOMVUPEUOLCS-UHFFFAOYSA-N
XLogP4.90
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate (CID 7957316) is (2-chloro-6-fluorophenyl)methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate is O=C(OCc1c(F)cccc1Cl)c1csc(NCc2ccccc2)n1.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is ZPCOMVUPEUOLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2O2S/c19-14-7-4-8-15(20)13(14)10-24-17(23)16-11-25-18(22-16)21-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H,21,22).
What are the key properties of (2-chloro-6-fluorophenyl)methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate?
(2-chloro-6-fluorophenyl)methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 376.84 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 7957316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).