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

C20H15N3O3S — CID 8018161

IUPAC[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-cyanobenzoate
SMILESCC(=O)N(c1ccccc1)c1nc(COC(=O)c2ccc(C#N)cc2)cs1
InChIInChI=1S/C20H15N3O3S/c1-14(24)23(18-5-3-2-4-6-18)20-22-17(13-27-20)12-26-19(25)16-9-7-15(11-21)8-10-16/h2-10,13H,12H2,1H3
InChIKeySLKBFLVCWIAZSA-UHFFFAOYSA-N
MW377.43 g/mol
LogP4.06
Rot. Bonds5

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

[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-cyanobenzoate (PubChem CID 8018161) has the molecular formula C20H15N3O3S and a molecular weight of 377.43 g/mol. Its IUPAC name is [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-cyanobenzoate.

Molecular Properties

Compound Name[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-cyanobenzoate
PubChem CID8018161
Molecular FormulaC20H15N3O3S
Molecular Weight377.43 g/mol
Exact Mass377.08
IUPAC Name[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-cyanobenzoate
SMILESCC(=O)N(c1ccccc1)c1nc(COC(=O)c2ccc(C#N)cc2)cs1
InChIInChI=1S/C20H15N3O3S/c1-14(24)23(18-5-3-2-4-6-18)20-22-17(13-27-20)12-26-19(25)16-9-7-15(11-21)8-10-16/h2-10,13H,12H2,1H3
InChIKeySLKBFLVCWIAZSA-UHFFFAOYSA-N
XLogP4.06
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 4-cyanobenzoate
CID 8018268
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate
CID 8532550
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate
CID 7783579
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 18092682
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl benzoate
CID 7868354
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-hydroxybenzoate
CID 7797536
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 (2R)-2-phenoxypropanoate
CID 8790409
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate
CID 7695936
dimethyl 5-[[2-(N-acetylanilino)-1,3-thiazol-4-yl]methoxy]benzene-1,3-dicarboxylate
CID 16610768

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-cyanobenzoate?
The IUPAC name of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-cyanobenzoate (CID 8018161) is [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-cyanobenzoate.
What is the SMILES notation for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-cyanobenzoate?
The canonical SMILES for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-cyanobenzoate is CC(=O)N(c1ccccc1)c1nc(COC(=O)c2ccc(C#N)cc2)cs1.
What is the InChIKey of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-cyanobenzoate?
The InChIKey is SLKBFLVCWIAZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3S/c1-14(24)23(18-5-3-2-4-6-18)20-22-17(13-27-20)12-26-19(25)16-9-7-15(11-21)8-10-16/h2-10,13H,12H2,1H3.
What are the key properties of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-cyanobenzoate?
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-cyanobenzoate has a molecular weight of 377.43 g/mol, XLogP of 4.06, 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 4-cyanobenzoate is sourced from PubChem (CID 8018161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).