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

C21H21N3O3S — CID 8532550

IUPAC[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate
SMILESCC(=O)N(c1ccccc1)c1nc(COC(=O)c2ccc(N(C)C)cc2)cs1
InChIInChI=1S/C21H21N3O3S/c1-15(25)24(19-7-5-4-6-8-19)21-22-17(14-28-21)13-27-20(26)16-9-11-18(12-10-16)23(2)3/h4-12,14H,13H2,1-3H3
InChIKeyOUIZHTJROXIWRP-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.25
Rot. Bonds6

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

[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate (PubChem CID 8532550) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate
PubChem CID8532550
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate
SMILESCC(=O)N(c1ccccc1)c1nc(COC(=O)c2ccc(N(C)C)cc2)cs1
InChIInChI=1S/C21H21N3O3S/c1-15(25)24(19-7-5-4-6-8-19)21-22-17(14-28-21)13-27-20(26)16-9-11-18(12-10-16)23(2)3/h4-12,14H,13H2,1-3H3
InChIKeyOUIZHTJROXIWRP-UHFFFAOYSA-N
XLogP4.25
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate
CID 7783579
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl benzoate
CID 7868354
[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate
CID 8533364
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-cyanobenzoate
CID 8018161
[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 3-(dimethylamino)benzoate
CID 8530016
[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-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate
CID 7695936
[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

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate?
The IUPAC name of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate (CID 8532550) is [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate.
What is the SMILES notation for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate?
The canonical SMILES for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate is CC(=O)N(c1ccccc1)c1nc(COC(=O)c2ccc(N(C)C)cc2)cs1.
What is the InChIKey of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate?
The InChIKey is OUIZHTJROXIWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-15(25)24(19-7-5-4-6-8-19)21-22-17(14-28-21)13-27-20(26)16-9-11-18(12-10-16)23(2)3/h4-12,14H,13H2,1-3H3.
What are the key properties of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate?
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate has a molecular weight of 395.48 g/mol, XLogP of 4.25, 6 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-(dimethylamino)benzoate is sourced from PubChem (CID 8532550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).