[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-chloro-2-fluorobenzoate

C19H14ClFN2O3S — CID 8624757

IUPAC[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-chloro-2-fluorobenzoate
SMILESCC(=O)N(c1ccccc1)c1nc(COC(=O)c2cc(Cl)ccc2F)cs1
InChIInChI=1S/C19H14ClFN2O3S/c1-12(24)23(15-5-3-2-4-6-15)19-22-14(11-27-19)10-26-18(25)16-9-13(20)7-8-17(16)21/h2-9,11H,10H2,1H3
InChIKeyPEIZGWGAIKZXLK-UHFFFAOYSA-N
MW404.85 g/mol
LogP4.98
Rot. Bonds5

About [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-chloro-2-fluorobenzoate

[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-chloro-2-fluorobenzoate (PubChem CID 8624757) has the molecular formula C19H14ClFN2O3S and a molecular weight of 404.85 g/mol. Its IUPAC name is [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-chloro-2-fluorobenzoate.

Molecular Properties

Compound Name[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-chloro-2-fluorobenzoate
PubChem CID8624757
Molecular FormulaC19H14ClFN2O3S
Molecular Weight404.85 g/mol
Exact Mass404.04
IUPAC Name[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-chloro-2-fluorobenzoate
SMILESCC(=O)N(c1ccccc1)c1nc(COC(=O)c2cc(Cl)ccc2F)cs1
InChIInChI=1S/C19H14ClFN2O3S/c1-12(24)23(15-5-3-2-4-6-15)19-22-14(11-27-19)10-26-18(25)16-9-13(20)7-8-17(16)21/h2-9,11H,10H2,1H3
InChIKeyPEIZGWGAIKZXLK-UHFFFAOYSA-N
XLogP4.98
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-chloro-2-methoxybenzoate
CID 7581809
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-hydroxybenzoate
CID 7797536
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-fluorobenzoate
CID 7508511
2-O-[[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505745
[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 2,3-dimethylbenzoate
CID 7968229
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2,5-dichlorobenzoate
CID 55313959
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-3-(3-chlorophenyl)prop-2-enoate
CID 8603586
[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-chlorobenzoate
CID 16539820
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate
CID 7783579
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2,4-difluorobenzoate
CID 7951391
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-chloro-4-fluorobenzoate
CID 16529408
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate
CID 8532550

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-chloro-2-fluorobenzoate?
The IUPAC name of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-chloro-2-fluorobenzoate (CID 8624757) is [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-chloro-2-fluorobenzoate.
What is the SMILES notation for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-chloro-2-fluorobenzoate?
The canonical SMILES for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-chloro-2-fluorobenzoate is CC(=O)N(c1ccccc1)c1nc(COC(=O)c2cc(Cl)ccc2F)cs1.
What is the InChIKey of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-chloro-2-fluorobenzoate?
The InChIKey is PEIZGWGAIKZXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN2O3S/c1-12(24)23(15-5-3-2-4-6-15)19-22-14(11-27-19)10-26-18(25)16-9-13(20)7-8-17(16)21/h2-9,11H,10H2,1H3.
What are the key properties of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-chloro-2-fluorobenzoate?
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-chloro-2-fluorobenzoate has a molecular weight of 404.85 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-chloro-2-fluorobenzoate is sourced from PubChem (CID 8624757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).