[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate

C19H17NO3S2 — CID 46659507

IUPAC[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
SMILESCc1ccc(C(=O)C(C)OC(=O)c2csc(-c3ccsc3)n2)cc1C
InChIInChI=1S/C19H17NO3S2/c1-11-4-5-14(8-12(11)2)17(21)13(3)23-19(22)16-10-25-18(20-16)15-6-7-24-9-15/h4-10,13H,1-3H3
InChIKeyVDWAIWQBFDXHHD-UHFFFAOYSA-N
MW371.48 g/mol
LogP4.92
Rot. Bonds5

About [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate

[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate (PubChem CID 46659507) has the molecular formula C19H17NO3S2 and a molecular weight of 371.48 g/mol. Its IUPAC name is [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
PubChem CID46659507
Molecular FormulaC19H17NO3S2
Molecular Weight371.48 g/mol
Exact Mass371.06
IUPAC Name[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
SMILESCc1ccc(C(=O)C(C)OC(=O)c2csc(-c3ccsc3)n2)cc1C
InChIInChI=1S/C19H17NO3S2/c1-11-4-5-14(8-12(11)2)17(21)13(3)23-19(22)16-10-25-18(20-16)15-6-7-24-9-15/h4-10,13H,1-3H3
InChIKeyVDWAIWQBFDXHHD-UHFFFAOYSA-N
XLogP4.92
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 33119809
[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 45352964
[1-(4-ethylanilino)-1-oxopropan-2-yl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 46659523
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135820
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9129993
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] pyrazine-2-carboxylate
CID 7702469
[(2R)-3-oxobutan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 39967446
[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 46659561
[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9129984
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9130664
2-oxopropyl 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 55426094
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7764866

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate?
The IUPAC name of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate (CID 46659507) is [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate?
The canonical SMILES for [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate is Cc1ccc(C(=O)C(C)OC(=O)c2csc(-c3ccsc3)n2)cc1C.
What is the InChIKey of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate?
The InChIKey is VDWAIWQBFDXHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3S2/c1-11-4-5-14(8-12(11)2)17(21)13(3)23-19(22)16-10-25-18(20-16)15-6-7-24-9-15/h4-10,13H,1-3H3.
What are the key properties of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate?
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate has a molecular weight of 371.48 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 46659507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).