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

C17H18N2O3S — CID 8019001

IUPAC[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl cyclobutanecarboxylate
SMILESCC(=O)N(c1ccccc1)c1nc(COC(=O)C2CCC2)cs1
InChIInChI=1S/C17H18N2O3S/c1-12(20)19(15-8-3-2-4-9-15)17-18-14(11-23-17)10-22-16(21)13-6-5-7-13/h2-4,8-9,11,13H,5-7,10H2,1H3
InChIKeyNBPVUSOLWIGFGJ-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.67
Rot. Bonds5

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

[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl cyclobutanecarboxylate (PubChem CID 8019001) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl cyclobutanecarboxylate.

Molecular Properties

Compound Name[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl cyclobutanecarboxylate
PubChem CID8019001
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl cyclobutanecarboxylate
SMILESCC(=O)N(c1ccccc1)c1nc(COC(=O)C2CCC2)cs1
InChIInChI=1S/C17H18N2O3S/c1-12(20)19(15-8-3-2-4-9-15)17-18-14(11-23-17)10-22-16(21)13-6-5-7-13/h2-4,8-9,11,13H,5-7,10H2,1H3
InChIKeyNBPVUSOLWIGFGJ-UHFFFAOYSA-N
XLogP3.67
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl cyclobutanecarboxylate?
The IUPAC name of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl cyclobutanecarboxylate (CID 8019001) is [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl cyclobutanecarboxylate.
What is the SMILES notation for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl cyclobutanecarboxylate?
The canonical SMILES for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl cyclobutanecarboxylate is CC(=O)N(c1ccccc1)c1nc(COC(=O)C2CCC2)cs1.
What is the InChIKey of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl cyclobutanecarboxylate?
The InChIKey is NBPVUSOLWIGFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-12(20)19(15-8-3-2-4-9-15)17-18-14(11-23-17)10-22-16(21)13-6-5-7-13/h2-4,8-9,11,13H,5-7,10H2,1H3.
What are the key properties of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl cyclobutanecarboxylate?
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl cyclobutanecarboxylate has a molecular weight of 330.41 g/mol, XLogP of 3.67, 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 cyclobutanecarboxylate is sourced from PubChem (CID 8019001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).