[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate

C18H15N3O3S — CID 7783579

IUPAC[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate
SMILESCC(=O)N(c1ccccc1)c1nc(COC(=O)c2ccncc2)cs1
InChIInChI=1S/C18H15N3O3S/c1-13(22)21(16-5-3-2-4-6-16)18-20-15(12-25-18)11-24-17(23)14-7-9-19-10-8-14/h2-10,12H,11H2,1H3
InChIKeyMQKASHKPFZZLPC-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.58
Rot. Bonds5

About [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate

[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate (PubChem CID 7783579) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate
PubChem CID7783579
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Name[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate
SMILESCC(=O)N(c1ccccc1)c1nc(COC(=O)c2ccncc2)cs1
InChIInChI=1S/C18H15N3O3S/c1-13(22)21(16-5-3-2-4-6-16)18-20-15(12-25-18)11-24-17(23)14-7-9-19-10-8-14/h2-10,12H,11H2,1H3
InChIKeyMQKASHKPFZZLPC-UHFFFAOYSA-N
XLogP3.58
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate
CID 8532550
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl benzoate
CID 7868354
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-cyanobenzoate
CID 8018161
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate
CID 7478091
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 18092682
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-hydroxybenzoate
CID 7797536
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-3-pyridin-4-ylprop-2-enoate
CID 167802219
2-O-[[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505745
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 41470422
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-chloro-2-fluorobenzoate
CID 8624757
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 31275419
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R)-2-phenoxypropanoate
CID 8790409

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate?
The IUPAC name of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate (CID 7783579) is [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate.
What is the SMILES notation for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate?
The canonical SMILES for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate is CC(=O)N(c1ccccc1)c1nc(COC(=O)c2ccncc2)cs1.
What is the InChIKey of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate?
The InChIKey is MQKASHKPFZZLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c1-13(22)21(16-5-3-2-4-6-16)18-20-15(12-25-18)11-24-17(23)14-7-9-19-10-8-14/h2-10,12H,11H2,1H3.
What are the key properties of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate?
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate has a molecular weight of 353.40 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate is sourced from PubChem (CID 7783579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).