ethyl 2-[(5-chloro-2-fluorobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate

C19H14ClFN2O3S — CID 18288204

IUPACethyl 2-[(5-chloro-2-fluorobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc(Cl)ccc2F)nc1-c1ccccc1
InChIInChI=1S/C19H14ClFN2O3S/c1-2-26-18(25)16-15(11-6-4-3-5-7-11)22-19(27-16)23-17(24)13-10-12(20)8-9-14(13)21/h3-10H,2H2,1H3,(H,22,23,24)
InChIKeyYQWZUWHWINWYGW-UHFFFAOYSA-N
MW404.85 g/mol
LogP5.03
Rot. Bonds5

About ethyl 2-[(5-chloro-2-fluorobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate

ethyl 2-[(5-chloro-2-fluorobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 18288204) has the molecular formula C19H14ClFN2O3S and a molecular weight of 404.85 g/mol. Its IUPAC name is ethyl 2-[(5-chloro-2-fluorobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(5-chloro-2-fluorobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID18288204
Molecular FormulaC19H14ClFN2O3S
Molecular Weight404.85 g/mol
Exact Mass404.04
IUPAC Nameethyl 2-[(5-chloro-2-fluorobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc(Cl)ccc2F)nc1-c1ccccc1
InChIInChI=1S/C19H14ClFN2O3S/c1-2-26-18(25)16-15(11-6-4-3-5-7-11)22-19(27-16)23-17(24)13-10-12(20)8-9-14(13)21/h3-10H,2H2,1H3,(H,22,23,24)
InChIKeyYQWZUWHWINWYGW-UHFFFAOYSA-N
XLogP5.03
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.85
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-chloro-2-fluorobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(5-chloro-2-fluorobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate (CID 18288204) is ethyl 2-[(5-chloro-2-fluorobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(5-chloro-2-fluorobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(5-chloro-2-fluorobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)c2cc(Cl)ccc2F)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-[(5-chloro-2-fluorobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is YQWZUWHWINWYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN2O3S/c1-2-26-18(25)16-15(11-6-4-3-5-7-11)22-19(27-16)23-17(24)13-10-12(20)8-9-14(13)21/h3-10H,2H2,1H3,(H,22,23,24).
What are the key properties of ethyl 2-[(5-chloro-2-fluorobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate?
ethyl 2-[(5-chloro-2-fluorobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 404.85 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-chloro-2-fluorobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 18288204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).